3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one

C24H14ClFN8O — CID 137029891

IUPAC3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one
SMILESNc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1-c1cc#ccc1F
InChIInChI=1S/C24H14ClFN8O/c25-16-5-3-4-13-8-15(34(24(35)19(13)16)18-7-2-1-6-17(18)26)11-33-23-20(22(27)28-12-29-23)21(32-33)14-9-30-31-10-14/h3-10,12H,11H2,(H,30,31)(H2,27,28,29)
InChIKeyQGLULCFAUYIIRW-UHFFFAOYSA-N
MW484.88 g/mol
LogP3.54
Rot. Bonds4

About 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one

3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one (PubChem CID 137029891) has the molecular formula C24H14ClFN8O and a molecular weight of 484.88 g/mol. Its IUPAC name is 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one
PubChem CID137029891
Molecular FormulaC24H14ClFN8O
Molecular Weight484.88 g/mol
Exact Mass484.10
IUPAC Name3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one
SMILESNc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1-c1cc#ccc1F
InChIInChI=1S/C24H14ClFN8O/c25-16-5-3-4-13-8-15(34(24(35)19(13)16)18-7-2-1-6-17(18)26)11-33-23-20(22(27)28-12-29-23)21(32-33)14-9-30-31-10-14/h3-10,12H,11H2,(H,30,31)(H2,27,28,29)
InChIKeyQGLULCFAUYIIRW-UHFFFAOYSA-N
XLogP3.54
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.88
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 71450039
CID 71450039
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562521
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 46879458
(2-chlorophenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53319646
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841854
(S)-2-Amino-N-(1-(8-chloro-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl)ethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841941
2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842220
3-[[4-Amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008586
3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008816
3-[[4-amino-3-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008937
3-[[4-Amino-3-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008986
3-[[4-amino-3-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 58009050

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one (CID 137029891) is 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one is Nc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1-c1cc#ccc1F.
What is the InChIKey of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one?
The InChIKey is QGLULCFAUYIIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClFN8O/c25-16-5-3-4-13-8-15(34(24(35)19(13)16)18-7-2-1-6-17(18)26)11-33-23-20(22(27)28-12-29-23)21(32-33)14-9-30-31-10-14/h3-10,12H,11H2,(H,30,31)(H2,27,28,29).
What are the key properties of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one?
3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one has a molecular weight of 484.88 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)isoquinolin-1-one is sourced from PubChem (CID 137029891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).