| Drug Name |
AGGGWZCOULSEER-PYUWXLGESA-N
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| Synonyms |
CHEMBL1922121; SCHEMBL3858001; AGGGWZCOULSEER-PYUWXLGESA-N; BDBM50358222; (3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol; US8846696, (3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol; (3RS, 4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-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) |
397.5 |
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| Logarithm of the Partition Coefficient (xlogp) |
3.5 |
| Rotatable Bond Count (rotbonds) |
9 |
| Hydrogen Bond Donor Count (hbonddonor) |
3 |
| Hydrogen Bond Acceptor Count (hbondacc) |
7 |
| Chemical Identifiers |
- Formula
- C21H31N7O
- IUPAC Name
(4R)-2-methyl-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(C(C)C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=CC=C3
- InChI
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InChI=1S/C21H31N7O/c1-6-16(18(29)13(2)3)25-21-26-19(23-11-15-8-7-9-22-10-15)17-20(27-21)28(12-24-17)14(4)5/h7-10,12-14,16,18,29H,6,11H2,1-5H3,(H2,23,25,26,27)/t16-,18?/m1/s1
- InChIKey
-
AGGGWZCOULSEER-PYUWXLGESA-N
|
| Cross-matching ID |
- PubChem CID
- 12111411
- TTD ID
- D0B6VY
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