3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C27H23N7O — CID 58158235

IUPAC3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(C3=CC=NC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C27H23N7O/c1-16-6-3-4-9-21(16)34-20(12-18-8-5-7-17(2)22(18)27(34)35)14-33-26-23(25(28)30-15-31-26)24(32-33)19-10-11-29-13-19/h3-12,15H,13-14H2,1-2H3,(H2,28,30,31)
InChIKeyCUVPWJCJIMAHBR-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.85
Rot. Bonds4

About 3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58158235) has the molecular formula C27H23N7O and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID58158235
Molecular FormulaC27H23N7O
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(C3=CC=NC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C27H23N7O/c1-16-6-3-4-9-21(16)34-20(12-18-8-5-7-17(2)22(18)27(34)35)14-33-26-23(25(28)30-15-31-26)24(32-33)19-10-11-29-13-19/h3-12,15H,13-14H2,1-2H3,(H2,28,30,31)
InChIKeyCUVPWJCJIMAHBR-UHFFFAOYSA-N
XLogP3.85
TPSA103.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 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) is 3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(C3=CC=NC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is CUVPWJCJIMAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O/c1-16-6-3-4-9-21(16)34-20(12-18-8-5-7-17(2)22(18)27(34)35)14-33-26-23(25(28)30-15-31-26)24(32-33)19-10-11-29-13-19/h3-12,15H,13-14H2,1-2H3,(H2,28,30,31).
What are the key properties of 3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 461.53 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58158235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).