8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one

C22H18N6O3S — CID 53252569

IUPAC8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(S(=O)(=O)c2cc3cnc(Nc4cnc5[nH]ccc5c4)nc3n(C)c2=O)cc1
InChIInChI=1S/C22H18N6O3S/c1-13-3-5-17(6-4-13)32(30,31)18-10-15-11-25-22(27-20(15)28(2)21(18)29)26-16-9-14-7-8-23-19(14)24-12-16/h3-12H,1-2H3,(H,23,24)(H,25,26,27)
InChIKeyQENLQBPFPCBNBA-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.09
Rot. Bonds4

About 8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one

8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 53252569) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is 8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID53252569
Molecular FormulaC22H18N6O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC Name8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(S(=O)(=O)c2cc3cnc(Nc4cnc5[nH]ccc5c4)nc3n(C)c2=O)cc1
InChIInChI=1S/C22H18N6O3S/c1-13-3-5-17(6-4-13)32(30,31)18-10-15-11-25-22(27-20(15)28(2)21(18)29)26-16-9-14-7-8-23-19(14)24-12-16/h3-12H,1-2H3,(H,23,24)(H,25,26,27)
InChIKeyQENLQBPFPCBNBA-UHFFFAOYSA-N
XLogP3.09
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 53252569) is 8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one is Cc1ccc(S(=O)(=O)c2cc3cnc(Nc4cnc5[nH]ccc5c4)nc3n(C)c2=O)cc1.
What is the InChIKey of 8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QENLQBPFPCBNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S/c1-13-3-5-17(6-4-13)32(30,31)18-10-15-11-25-22(27-20(15)28(2)21(18)29)26-16-9-14-7-8-23-19(14)24-12-16/h3-12H,1-2H3,(H,23,24)(H,25,26,27).
What are the key properties of 8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 446.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 53252569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).