3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one

C23H24N8O — CID 131964666

IUPAC3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1ncc(-c2nc3c(-c4cnc5c(c4)C(C)(CC(C)C)C(=O)N5)ncnc3n2C)cn1
InChIInChI=1S/C23H24N8O/c1-12(2)7-23(4)16-6-14(8-26-19(16)30-22(23)32)17-18-21(28-11-27-17)31(5)20(29-18)15-9-24-13(3)25-10-15/h6,8-12H,7H2,1-5H3,(H,26,30,32)
InChIKeyKBLJFWBEGWWJDF-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.45
Rot. Bonds4

About 3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one

3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 131964666) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID131964666
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1ncc(-c2nc3c(-c4cnc5c(c4)C(C)(CC(C)C)C(=O)N5)ncnc3n2C)cn1
InChIInChI=1S/C23H24N8O/c1-12(2)7-23(4)16-6-14(8-26-19(16)30-22(23)32)17-18-21(28-11-27-17)31(5)20(29-18)15-9-24-13(3)25-10-15/h6,8-12H,7H2,1-5H3,(H,26,30,32)
InChIKeyKBLJFWBEGWWJDF-UHFFFAOYSA-N
XLogP3.45
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acalabrutinib
CID 71226662
4-Tert-Butyl-N-[6-(1h-Imidazol-1-Yl)imidazo[1,2-A]pyridin-2-Yl]benzamide
CID 24944925
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid (2-phenyl-imidazo[1,2-a]pyrimidin-7-yl)-amide
CID 53468024
(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one
CID 131964682
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propionamide
CID 44444862
Cyclopropanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444863
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}butyramide
CID 44444864
Cyclobutanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444865
Pentanoic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444866
Cyclopentanecarboxylic acid{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444867
4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902377
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77105257

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one (CID 131964666) is 3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one is Cc1ncc(-c2nc3c(-c4cnc5c(c4)C(C)(CC(C)C)C(=O)N5)ncnc3n2C)cn1.
What is the InChIKey of 3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is KBLJFWBEGWWJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O/c1-12(2)7-23(4)16-6-14(8-26-19(16)30-22(23)32)17-18-21(28-11-27-17)31(5)20(29-18)15-9-24-13(3)25-10-15/h6,8-12H,7H2,1-5H3,(H,26,30,32).
What are the key properties of 3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one?
3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 428.50 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 131964666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).