5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile

C21H11F4N7 — CID 177211539

IUPAC5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2nc(N)nc3c2cnn3Cc2cccc(C(F)(F)F)c2F)c1
InChIInChI=1S/C21H11F4N7/c22-17-13(2-1-3-16(17)21(23,24)25)10-32-19-15(9-29-32)18(30-20(28)31-19)14-5-11(7-26)4-12(6-14)8-27/h1-6,9H,10H2,(H2,28,30,31)
InChIKeyYKQRRCFWIAPFSM-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.03
Rot. Bonds3

About 5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile

5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile (PubChem CID 177211539) has the molecular formula C21H11F4N7 and a molecular weight of 437.36 g/mol. Its IUPAC name is 5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile
PubChem CID177211539
Molecular FormulaC21H11F4N7
Molecular Weight437.36 g/mol
Exact Mass437.10
IUPAC Name5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2nc(N)nc3c2cnn3Cc2cccc(C(F)(F)F)c2F)c1
InChIInChI=1S/C21H11F4N7/c22-17-13(2-1-3-16(17)21(23,24)25)10-32-19-15(9-29-32)18(30-20(28)31-19)14-5-11(7-26)4-12(6-14)8-27/h1-6,9H,10H2,(H2,28,30,31)
InChIKeyYKQRRCFWIAPFSM-UHFFFAOYSA-N
XLogP4.03
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-fluorobenzonitrile
CID 142576114
3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide
CID 177211512
1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine
CID 172686661
3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile
CID 134479952
1-[(2-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 22015516
4-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidine
CID 110168793
1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 150629509
1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine
CID 156901329
1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 142576116
1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 21098072
3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile
CID 130971497
1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-b]pyridin-3-amine
CID 141449115

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile (CID 177211539) is 5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2nc(N)nc3c2cnn3Cc2cccc(C(F)(F)F)c2F)c1.
What is the InChIKey of 5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile?
The InChIKey is YKQRRCFWIAPFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4N7/c22-17-13(2-1-3-16(17)21(23,24)25)10-32-19-15(9-29-32)18(30-20(28)31-19)14-5-11(7-26)4-12(6-14)8-27/h1-6,9H,10H2,(H2,28,30,31).
What are the key properties of 5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile?
5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile has a molecular weight of 437.36 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 177211539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).