3D structure for 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE (DB07297)

17756743
  -OEChem-10051720593D

55 59  0     0  0  0  0  0  0999 V2000
   -2.7819    1.8811   -0.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -0.0966    0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443   -1.9666   -1.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    1.4974    0.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    3.6101    0.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    3.9073   -0.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -1.4004    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    0.3721   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    0.8845    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -2.4235   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -0.6615   -2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    2.0223    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    1.7130    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    2.2776    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.4220    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.5786   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212    2.5788   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -0.8450    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -0.3132   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -1.2811    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -1.6407   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    4.3318   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -1.3659   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -0.1256    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -2.5124    2.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -2.8721   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -3.3080    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -2.2306   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431   -0.9905    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980   -2.0430   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -1.3127    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224   -1.7752    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    1.3045   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463    0.5722   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    0.4135    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    1.2740    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -2.6300   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -3.3688   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846   -0.3121   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -0.7614   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -2.6427   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    2.5758    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386    2.7310    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    0.5019    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.6727    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -1.3145   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    5.3961   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -1.5224   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068    0.6883    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -2.8515    3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -3.4910   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -4.2661    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -3.0480   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249   -0.8449    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6452   -2.7159   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 41  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 44  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  2  0  0  0  0
  6 17  2  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 45  1  0  0  0  0
 21 26  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 28  1  0  0  0  0
 23 48  1  0  0  0  0
 24 29  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07297

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CN1CCNCC1)NC1=C2C(OC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)

> <INCHI_KEY>
PTILEOLOGGMFCS-UHFFFAOYSA-N

> <FORMULA>
C24H25N5O

> <MOLECULAR_WEIGHT>
399.4882

> <EXACT_MASS>
399.205910447

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949742302259219

> <JCHEM_AVERAGE_POLARIZABILITY>
44.6365598654744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.340724580666666

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.78924720561848

> <JCHEM_PKA_STRONGEST_BASIC>
9.228613423661333

> <JCHEM_POLAR_SURFACE_AREA>
66.22

> <JCHEM_REFRACTIVITY>
120.94770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-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 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE (DB07297)

Structure for 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE (DB07297)