2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine

C43H42Cl3N9O6S2 — CID 158397396

IUPAC2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine
SMILESCN1Cc2nc(Cl)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2C1=O.Cc1cccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(n2)CN(C)C3=O)n1.Cc1cccc(N)n1
InChIInChI=1S/C22H21ClN4O3S.C15H13Cl2N3O3S.C6H8N2/c1-13-5-4-6-15(24-13)10-16-11-18(21-19(25-16)12-27(2)22(21)28)26-17-8-7-14(23)9-20(17)31(3,29)30;1-20-7-11-14(15(20)21)10(6-13(17)19-11)18-9-4-3-8(16)5-12(9)24(2,22)23;1-5-3-2-4-6(7)8-5/h4-9,11H,10,12H2,1-3H3,(H,25,26);3-6H,7H2,1-2H3,(H,18,19);2-4H,1H3,(H2,7,8)
InChIKeyGXRHNBWFIZRRKC-UHFFFAOYSA-N
MW951.36 g/mol
LogP7.86
Rot. Bonds8

About 2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine

2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine (PubChem CID 158397396) has the molecular formula C43H42Cl3N9O6S2 and a molecular weight of 951.36 g/mol. Its IUPAC name is 2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine.

Molecular Properties

Compound Name2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine
PubChem CID158397396
Molecular FormulaC43H42Cl3N9O6S2
Molecular Weight951.36 g/mol
Exact Mass949.18
IUPAC Name2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine
SMILESCN1Cc2nc(Cl)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2C1=O.Cc1cccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(n2)CN(C)C3=O)n1.Cc1cccc(N)n1
InChIInChI=1S/C22H21ClN4O3S.C15H13Cl2N3O3S.C6H8N2/c1-13-5-4-6-15(24-13)10-16-11-18(21-19(25-16)12-27(2)22(21)28)26-17-8-7-14(23)9-20(17)31(3,29)30;1-20-7-11-14(15(20)21)10(6-13(17)19-11)18-9-4-3-8(16)5-12(9)24(2,22)23;1-5-3-2-4-6(7)8-5/h4-9,11H,10,12H2,1-3H3,(H,25,26);3-6H,7H2,1-2H3,(H,18,19);2-4H,1H3,(H2,7,8)
InChIKeyGXRHNBWFIZRRKC-UHFFFAOYSA-N
XLogP7.86
TPSA210.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.36
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine 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 2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine?
The IUPAC name of 2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine (CID 158397396) is 2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine.
What is the SMILES notation for 2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine?
The canonical SMILES for 2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine is CN1Cc2nc(Cl)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2C1=O.Cc1cccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(n2)CN(C)C3=O)n1.Cc1cccc(N)n1.
What is the InChIKey of 2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine?
The InChIKey is GXRHNBWFIZRRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S.C15H13Cl2N3O3S.C6H8N2/c1-13-5-4-6-15(24-13)10-16-11-18(21-19(25-16)12-27(2)22(21)28)26-17-8-7-14(23)9-20(17)31(3,29)30;1-20-7-11-14(15(20)21)10(6-13(17)19-11)18-9-4-3-8(16)5-12(9)24(2,22)23;1-5-3-2-4-6(7)8-5/h4-9,11H,10,12H2,1-3H3,(H,25,26);3-6H,7H2,1-2H3,(H,18,19);2-4H,1H3,(H2,7,8).
What are the key properties of 2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine?
2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine has a molecular weight of 951.36 g/mol, XLogP of 7.86, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine is sourced from PubChem (CID 158397396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).