| Drug Name |
KRDULPYOVRWKMA-UHFFFAOYSA-N
|
| Synonyms |
CHEMBL2216867; SCHEMBL2014247; KRDULPYOVRWKMA-UHFFFAOYSA-N; BDBM50004539; N-{1-[5-Chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl}-9H-purin-6-amine |
| Drug Type |
Small molecular drug
|
| Structure |
|
 |
|
3D MOL
|
2D MOL
|
| #Ro5 Violations (Lipinski): 0 |
Molecular Weight (mw) |
419.8 |
|
| Logarithm of the Partition Coefficient (xlogp) |
3.9 |
| Rotatable Bond Count (rotbonds) |
4 |
| Hydrogen Bond Donor Count (hbonddonor) |
2 |
| Hydrogen Bond Acceptor Count (hbondacc) |
7 |
| Chemical Identifiers |
- Formula
- C21H15ClFN7
- IUPAC Name
N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine - Canonical SMILES
-
CC(C1=CC(=C2C=CN=NC2=C1C3=CC(=CC=C3)F)Cl)NC4=NC=NC5=C4NC=N5
- InChI
-
InChI=1S/C21H15ClFN7/c1-11(29-21-19-20(25-9-24-19)26-10-27-21)15-8-16(22)14-5-6-28-30-18(14)17(15)12-3-2-4-13(23)7-12/h2-11H,1H3,(H2,24,25,26,27,29)
- InChIKey
-
KRDULPYOVRWKMA-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 53235521
- TTD ID
- D0E0YY
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