3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide

C21H13ClF3N7O — CID 177211512

IUPAC3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide
SMILESN#Cc1cc(C(N)=O)cc(-c2nc(N)nc3c2cnn3Cc2cc(Cl)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H13ClF3N7O/c22-15-4-11(3-14(6-15)21(23,24)25)9-32-19-16(8-29-32)17(30-20(28)31-19)12-1-10(7-26)2-13(5-12)18(27)33/h1-6,8H,9H2,(H2,27,33)(H2,28,30,31)
InChIKeyWVARONDTBKNZJC-UHFFFAOYSA-N
MW471.83 g/mol
LogP3.77
Rot. Bonds4

About 3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide

3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide (PubChem CID 177211512) has the molecular formula C21H13ClF3N7O and a molecular weight of 471.83 g/mol. Its IUPAC name is 3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide.

Molecular Properties

Compound Name3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide
PubChem CID177211512
Molecular FormulaC21H13ClF3N7O
Molecular Weight471.83 g/mol
Exact Mass471.08
IUPAC Name3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide
SMILESN#Cc1cc(C(N)=O)cc(-c2nc(N)nc3c2cnn3Cc2cc(Cl)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H13ClF3N7O/c22-15-4-11(3-14(6-15)21(23,24)25)9-32-19-16(8-29-32)17(30-20(28)31-19)12-1-10(7-26)2-13(5-12)18(27)33/h1-6,8H,9H2,(H2,27,33)(H2,28,30,31)
InChIKeyWVARONDTBKNZJC-UHFFFAOYSA-N
XLogP3.77
TPSA136.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.83
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile
CID 177211539
3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile
CID 134479952
5-cyano-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 70503319
4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid
CID 175450163
4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 87521221
4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-fluorobenzonitrile
CID 142576114
(4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 145316065
1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 169223341
1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine
CID 172686661
3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile
CID 172989985
1-benzyl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 165460221
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide
CID 168890698

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide?
The IUPAC name of 3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide (CID 177211512) is 3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide.
What is the SMILES notation for 3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide?
The canonical SMILES for 3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide is N#Cc1cc(C(N)=O)cc(-c2nc(N)nc3c2cnn3Cc2cc(Cl)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide?
The InChIKey is WVARONDTBKNZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N7O/c22-15-4-11(3-14(6-15)21(23,24)25)9-32-19-16(8-29-32)17(30-20(28)31-19)12-1-10(7-26)2-13(5-12)18(27)33/h1-6,8H,9H2,(H2,27,33)(H2,28,30,31).
What are the key properties of 3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide?
3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide has a molecular weight of 471.83 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide is sourced from PubChem (CID 177211512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).