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

C44H48ClN9O6S2 — CID 158305763

IUPAC2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine
SMILESC.CN1Cc2nc(Cl)cc(Nc3ccccc3S(C)(=O)=O)c2C1=O.Cc1cccc(Cc2cc(Nc3ccccc3S(C)(=O)=O)c3c(n2)CN(C)C3=O)n1.Cc1cccc(N)n1
InChIInChI=1S/C22H22N4O3S.C15H14ClN3O3S.C6H8N2.CH4/c1-14-7-6-8-15(23-14)11-16-12-18(21-19(24-16)13-26(2)22(21)27)25-17-9-4-5-10-20(17)30(3,28)29;1-19-8-11-14(15(19)20)10(7-13(16)18-11)17-9-5-3-4-6-12(9)23(2,21)22;1-5-3-2-4-6(7)8-5;/h4-10,12H,11,13H2,1-3H3,(H,24,25);3-7H,8H2,1-2H3,(H,17,18);2-4H,1H3,(H2,7,8);1H4
InChIKeyGNBFWGVJRVXZRN-UHFFFAOYSA-N
MW898.51 g/mol
LogP7.18
Rot. Bonds8

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

2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine (PubChem CID 158305763) has the molecular formula C44H48ClN9O6S2 and a molecular weight of 898.51 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine.

Molecular Properties

Compound Name2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine
PubChem CID158305763
Molecular FormulaC44H48ClN9O6S2
Molecular Weight898.51 g/mol
Exact Mass897.29
IUPAC Name2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine
SMILESC.CN1Cc2nc(Cl)cc(Nc3ccccc3S(C)(=O)=O)c2C1=O.Cc1cccc(Cc2cc(Nc3ccccc3S(C)(=O)=O)c3c(n2)CN(C)C3=O)n1.Cc1cccc(N)n1
InChIInChI=1S/C22H22N4O3S.C15H14ClN3O3S.C6H8N2.CH4/c1-14-7-6-8-15(23-14)11-16-12-18(21-19(24-16)13-26(2)22(21)27)25-17-9-4-5-10-20(17)30(3,28)29;1-19-8-11-14(15(19)20)10(7-13(16)18-11)17-9-5-3-4-6-12(9)23(2,21)22;1-5-3-2-4-6(7)8-5;/h4-10,12H,11,13H2,1-3H3,(H,24,25);3-7H,8H2,1-2H3,(H,17,18);2-4H,1H3,(H2,7,8);1H4
InChIKeyGNBFWGVJRVXZRN-UHFFFAOYSA-N
XLogP7.18
TPSA210.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.51
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine?
The IUPAC name of 2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine (CID 158305763) is 2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine.
What is the SMILES notation for 2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine?
The canonical SMILES for 2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine is C.CN1Cc2nc(Cl)cc(Nc3ccccc3S(C)(=O)=O)c2C1=O.Cc1cccc(Cc2cc(Nc3ccccc3S(C)(=O)=O)c3c(n2)CN(C)C3=O)n1.Cc1cccc(N)n1.
What is the InChIKey of 2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine?
The InChIKey is GNBFWGVJRVXZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S.C15H14ClN3O3S.C6H8N2.CH4/c1-14-7-6-8-15(23-14)11-16-12-18(21-19(24-16)13-26(2)22(21)27)25-17-9-4-5-10-20(17)30(3,28)29;1-19-8-11-14(15(19)20)10(7-13(16)18-11)17-9-5-3-4-6-12(9)23(2,21)22;1-5-3-2-4-6(7)8-5;/h4-10,12H,11,13H2,1-3H3,(H,24,25);3-7H,8H2,1-2H3,(H,17,18);2-4H,1H3,(H2,7,8);1H4.
What are the key properties of 2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine?
2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine has a molecular weight of 898.51 g/mol, XLogP of 7.18, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;methane;6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-4-(2-methylsulfonylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one;6-methylpyridin-2-amine is sourced from PubChem (CID 158305763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).