1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenyl-ethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007947
- Name
- 1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenyl-ethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C23H23F2N9O
- Molecular Weight
- 479.1993628 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenyl-ethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C23H23F2N9O/c1-2-18(35)32-10-6-9-16(11-32)34-22-19(21(26)27-14-28-22)20(30-34)17-12-33(31-29-17)13-23(24,25)15-7-4-3-5-8-15/h2-5,7-8,12,14,16H,1,6,9-11,13H2,(H2,26,27,28)/t16-/m1/s1
- InChI Key
- DGJMHKMYSDYOFP-MRXNPFEDSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(CC(F)(F)c4ccccc4)nn3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
479.1993628 g/mol
Computed by RDKit
- logP
-
2.35
Computed by ALOGPS
- logS
-
-3.75
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
120.64 Å2
Computed by RDKit
3D Structure
targets
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ADMET
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reactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.