| Drug Name |
VFEDEOUBYBLDKN-AAFJCEBUSA-N
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| Synonyms |
CHEMBL1922120; SCHEMBL3853662; VFEDEOUBYBLDKN-AAFJCEBUSA-N; BDBM50358221; (3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol; (3RS, 4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol; US8846696, (3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol
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| Drug Type |
Small molecular drug
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| Structure |
|
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3D MOL
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2D MOL
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| #Ro5 Violations (Lipinski): 0 |
Molecular Weight (mw) |
383.5 |
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| Logarithm of the Partition Coefficient (xlogp) |
3.1 |
| Rotatable Bond Count (rotbonds) |
9 |
| Hydrogen Bond Donor Count (hbonddonor) |
3 |
| Hydrogen Bond Acceptor Count (hbondacc) |
7 |
| Chemical Identifiers |
- Formula
- C20H29N7O
- IUPAC Name
(4R)-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol - Canonical SMILES
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CC[C@H](C(CC)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=CC=C3
- InChI
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InChI=1S/C20H29N7O/c1-5-15(16(28)6-2)24-20-25-18(22-11-14-8-7-9-21-10-14)17-19(26-20)27(12-23-17)13(3)4/h7-10,12-13,15-16,28H,5-6,11H2,1-4H3,(H2,22,24,25,26)/t15-,16?/m1/s1
- InChIKey
-
VFEDEOUBYBLDKN-AAFJCEBUSA-N
|
| Cross-matching ID |
- PubChem CID
- 12111409
- TTD ID
- D00QNV
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