3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one

C31H28N6O3 — CID 143832560

IUPAC3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one
SMILESCOc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N(C)C)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C31H28N6O3/c1-19-9-7-10-20-15-22(37(31(39)26(19)20)24-13-5-6-14-25(24)40-4)17-36-30-27(29(35(2)3)32-18-33-30)28(34-36)21-11-8-12-23(38)16-21/h5-16,18,38H,17H2,1-4H3
InChIKeyDRFGHYKSVSZJPS-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.93
Rot. Bonds6

About 3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one

3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one (PubChem CID 143832560) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one
PubChem CID143832560
Molecular FormulaC31H28N6O3
Molecular Weight532.60 g/mol
Exact Mass532.22
IUPAC Name3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one
SMILESCOc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N(C)C)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C31H28N6O3/c1-19-9-7-10-20-15-22(37(31(39)26(19)20)24-13-5-6-14-25(24)40-4)17-36-30-27(29(35(2)3)32-18-33-30)28(34-36)21-11-8-12-23(38)16-21/h5-16,18,38H,17H2,1-4H3
InChIKeyDRFGHYKSVSZJPS-UHFFFAOYSA-N
XLogP4.93
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one
CID 130306768
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-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]-2-cyclopentyl-8-methylisoquinolin-1-one
CID 58008791
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-(2-oxo-1H-quinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 90391799
3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
CID 135979092
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
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-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 126756258
3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58158235
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 58008741

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one (CID 143832560) is 3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one is COc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N(C)C)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?
The InChIKey is DRFGHYKSVSZJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3/c1-19-9-7-10-20-15-22(37(31(39)26(19)20)24-13-5-6-14-25(24)40-4)17-36-30-27(29(35(2)3)32-18-33-30)28(34-36)21-11-8-12-23(38)16-21/h5-16,18,38H,17H2,1-4H3.
What are the key properties of 3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?
3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one has a molecular weight of 532.60 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 143832560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).