| Drug Name |
XHPNYYOUZWOWNT-PYUWXLGESA-N
|
| Synonyms |
CHEMBL1922122; SCHEMBL3855548; XHPNYYOUZWOWNT-PYUWXLGESA-N; BDBM50358223; US8846696, (3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2,2-dimethyl-hexan-3-ol; (3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2,2-dimethyl-hexan-3-ol; (3RS, 4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2,2-dimethyl-hexan-3-ol
|
| Drug Type |
Small molecular drug
|
| Structure |
|
 |
|
3D MOL
|
2D MOL
|
| #Ro5 Violations (Lipinski): 0 |
Molecular Weight (mw) |
411.5 |
|
| Logarithm of the Partition Coefficient (xlogp) |
3.9 |
| Rotatable Bond Count (rotbonds) |
9 |
| Hydrogen Bond Donor Count (hbonddonor) |
3 |
| Hydrogen Bond Acceptor Count (hbondacc) |
7 |
| Chemical Identifiers |
- Formula
- C22H33N7O
- IUPAC Name
(4R)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol - Canonical SMILES
-
CC[C@H](C(C(C)(C)C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=CC=C3
- InChI
-
InChI=1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-9-8-10-23-11-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m1/s1
- InChIKey
-
XHPNYYOUZWOWNT-PYUWXLGESA-N
|
| Cross-matching ID |
- PubChem CID
- 12111413
- TTD ID
- D06GXM
|
|
|
|
|
|
|
|
