| Drug Name |
936563-93-8
|
| Synonyms |
SCHEMBL793463; SCHEMBL793304; SCHEMBL201745; SCHEMBL460731; SCHEMBL201744; CHEMBL3647967; CHEMBL3912266; BDBM97672; BDBM191614; 936563-93-8; US9181263, 10; US8476284, 40; 2-PropenaMide,N-[cis-4-[4-aMino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyriMidin-1-yl]cyclohexyl];
|
| Drug Type |
Small molecular drug
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| Structure |
|
 |
|
3D MOL
|
2D MOL
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| #Ro5 Violations (Lipinski): 0 |
Molecular Weight (mw) |
454.5 |
|
| Logarithm of the Partition Coefficient (xlogp) |
4.2 |
| Rotatable Bond Count (rotbonds) |
6 |
| Hydrogen Bond Donor Count (hbonddonor) |
2 |
| Hydrogen Bond Acceptor Count (hbondacc) |
6 |
| Chemical Identifiers |
- Formula
- C26H26N6O2
- IUPAC Name
N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide - Canonical SMILES
-
C=CC(=O)NC1CCC(CC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
- InChI
-
InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)
- InChIKey
-
SSDFTYWIYVWCIE-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 24821881
- TTD ID
- D02DJP
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