3D structure for N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine (DB07936)

16113377
  -OEChem-10051721113D

63 66  0     1  0  0  0  0  0999 V2000
   -5.8998    0.3978   -0.2262 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    2.4624    1.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    0.4978    0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -2.6462   -1.3109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246   -1.9726    0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    2.9451   -0.7368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -2.3805    2.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    1.1073    0.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    2.8875   -1.1486 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -1.7387   -0.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3282   -1.1140    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508   -0.5105   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199    0.0798    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    1.6750    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798   -3.7202   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -3.2168   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    2.0037    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    2.7535   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    1.5639    1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -2.2224   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    3.0662   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.8765    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    2.6277   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -0.7531    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -2.9175    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -1.8142   -1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -1.5709   -1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    0.4998    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -1.0331    2.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -4.3572    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    2.2822   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    1.0165   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023    2.2253   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -2.2590    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -0.7626   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554   -1.7842    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -0.1157   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -0.6948   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -0.2054    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    0.9017    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9037   -3.3365   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -4.2756   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917   -4.4322   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -3.9054   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323   -3.7664   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -2.4415   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    3.0991   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    0.9858    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -3.3025   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    3.6514   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    1.5513    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163   -0.7538   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -2.3523   -2.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2598   -2.0660   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -1.6872   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -2.0495   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -0.5098   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601   -0.3345    3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    3.7481   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -4.5572    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -4.7291    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606   -4.9337    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    2.7087   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 14  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 23  1  0  0  0  0
  6 31  1  0  0  0  0
  6 59  1  0  0  0  0
  7 25  2  0  0  0  0
  7 29  1  0  0  0  0
  8 28  2  0  0  0  0
  8 31  1  0  0  0  0
  9 31  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  2  0  0  0  0
 19 48  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 32  1  0  0  0  0
 29 58  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 32 33  2  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07936

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BACSZMCLZIDTIO-IBGZPJMESA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(CCN(C1)C(=O)C1=CC=C(NC2=NC(C3=CN=C(C)N3C(C)C)=C(F)C=N2)C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1

> <INCHI_KEY>
BACSZMCLZIDTIO-IBGZPJMESA-N

> <FORMULA>
C24H30FN7O

> <MOLECULAR_WEIGHT>
451.5397

> <EXACT_MASS>
451.249586822

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0367215786754187

> <JCHEM_AVERAGE_POLARIZABILITY>
50.13391167094162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl}-5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.5307185673333343

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.756791700921312

> <JCHEM_PKA_STRONGEST_BASIC>
8.813251950068217

> <JCHEM_POLAR_SURFACE_AREA>
79.18

> <JCHEM_REFRACTIVITY>
126.92969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine (DB07936)

Structure for N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine (DB07936)