3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one

C27H26N6O2 — CID 58008791

IUPAC3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CCCC3)c(=O)c12
InChIInChI=1S/C27H26N6O2/c1-16-6-4-7-17-12-20(33(27(35)22(16)17)19-9-2-3-10-19)14-32-26-23(25(28)29-15-30-26)24(31-32)18-8-5-11-21(34)13-18/h4-8,11-13,15,19,34H,2-3,9-10,14H2,1H3,(H2,28,29,30)
InChIKeyRMEDOSQWURLDQP-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.57
Rot. Bonds4

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

3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one (PubChem CID 58008791) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one
PubChem CID58008791
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CCCC3)c(=O)c12
InChIInChI=1S/C27H26N6O2/c1-16-6-4-7-17-12-20(33(27(35)22(16)17)19-9-2-3-10-19)14-32-26-23(25(28)29-15-30-26)24(31-32)18-8-5-11-21(34)13-18/h4-8,11-13,15,19,34H,2-3,9-10,14H2,1H3,(H2,28,29,30)
InChIKeyRMEDOSQWURLDQP-UHFFFAOYSA-N
XLogP4.57
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one with MolForge

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Related Compounds

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-[2-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-[2-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one
CID 157285896
3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one
CID 58008683
3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane
CID 144620413
3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 58009038
3-[[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008817
3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one
CID 143832560
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 159785429
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;methane;5-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 161146638
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one
CID 90384111
3-[[4-amino-3-(2-amino-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008923
3-[[4-amino-3-(2-oxo-1H-quinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 90391799
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 58158227

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one (CID 58008791) is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CCCC3)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one?
The InChIKey is RMEDOSQWURLDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-16-6-4-7-17-12-20(33(27(35)22(16)17)19-9-2-3-10-19)14-32-26-23(25(28)29-15-30-26)24(31-32)18-8-5-11-21(34)13-18/h4-8,11-13,15,19,34H,2-3,9-10,14H2,1H3,(H2,28,29,30).
What are the key properties of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one?
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one has a molecular weight of 466.55 g/mol, XLogP of 4.57, 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-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).