3D structure for 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide (DB07042)

25023706
  -OEChem-10051720553D

48 50  0     0  0  0  0  0  0999 V2000
    2.0715   -4.1068   -1.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    1.4695   -0.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -0.5235    0.3466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.3887   -1.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -2.5531    0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    1.8537   -0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -4.6536    0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    2.0391    1.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -3.6397    0.7269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    1.5664    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.7894    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802    0.9948   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    3.0857   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806    1.5234    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    0.7251   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -0.6367   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -1.2456    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    2.8041   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    3.1968   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -1.3994   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -2.7489   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    2.6342   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -3.2735    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    2.7340    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -3.5446   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    1.5206    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -0.0490   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    1.0248   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051    1.5657   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886    3.5956    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    3.5926    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    3.2207   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022    2.0967    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737    0.4952    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095    1.9396    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    3.1815   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    3.2887   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    0.8787   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668    4.2902   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    2.8671   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -0.9584   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820    1.5715   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    3.2710    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968   -5.0096    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -5.2908    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661    0.9022    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -4.1758    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -3.1810    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 11  1  0  0  0  0
  2 15  2  0  0  0  0
  3 11  2  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  2  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  6 42  1  0  0  0  0
  7 23  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 24 43  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07042

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=NC2=NC(N)=C(C=C2C(NCCC2=CNC=N2)=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)

> <INCHI_KEY>
XESUNWBIAADLPI-UHFFFAOYSA-N

> <FORMULA>
C17H22N8O

> <MOLECULAR_WEIGHT>
354.4096

> <EXACT_MASS>
354.191657366

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.33571936065437186

> <JCHEM_AVERAGE_POLARIZABILITY>
38.49018562776239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.218261905333334

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.512088487907603

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.581851057033836

> <JCHEM_PKA_STRONGEST_BASIC>
6.703570957095263

> <JCHEM_POLAR_SURFACE_AREA>
148.48999999999998

> <JCHEM_REFRACTIVITY>
102.88739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-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 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide (DB07042)

Structure for 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide (DB07042)