3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one

C25H19ClN8O — CID 135979098

IUPAC3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C25H19ClN8O/c1-14-5-4-6-15-9-17(34(25(35)20(14)15)19-8-3-2-7-18(19)26)12-33-24-21(23(27)28-13-29-24)22(32-33)16-10-30-31-11-16/h2-11,13H,12H2,1H3,(H,30,31)(H2,27,28,29)
InChIKeyWUMGKAVWTFXBSH-UHFFFAOYSA-N
MW482.94 g/mol
LogP4.11
Rot. Bonds4

About 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one

3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one (PubChem CID 135979098) has the molecular formula C25H19ClN8O and a molecular weight of 482.94 g/mol. Its IUPAC name is 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one
PubChem CID135979098
Molecular FormulaC25H19ClN8O
Molecular Weight482.94 g/mol
Exact Mass482.14
IUPAC Name3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C25H19ClN8O/c1-14-5-4-6-15-9-17(34(25(35)20(14)15)19-8-3-2-7-18(19)26)12-33-24-21(23(27)28-13-29-24)22(32-33)16-10-30-31-11-16/h2-11,13H,12H2,1H3,(H,30,31)(H2,27,28,29)
InChIKeyWUMGKAVWTFXBSH-UHFFFAOYSA-N
XLogP4.11
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 54.11
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
1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide
CID 11562699
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
3-{1-[(3-chlorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53467389
2-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004010
5-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 136042199
2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634738
N-[3-chloro-4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-ylmethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 155214201
[3-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 56662181
N-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71624790

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]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one (CID 135979098) is 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one?
The InChIKey is WUMGKAVWTFXBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN8O/c1-14-5-4-6-15-9-17(34(25(35)20(14)15)19-8-3-2-7-18(19)26)12-33-24-21(23(27)28-13-29-24)22(32-33)16-10-30-31-11-16/h2-11,13H,12H2,1H3,(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]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one?
3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one has a molecular weight of 482.94 g/mol, XLogP of 4.11, 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]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 135979098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).