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

C43H44Cl3N11O6S2 — CID 158980342

IUPAC2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-amine
SMILESCN1Cc2nc(Cl)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2C1=O.Cc1cc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(n2)CN(C)C3=O)nc(C)n1.Cc1cc(N)nc(C)n1
InChIInChI=1S/C22H22ClN5O3S.C15H13Cl2N3O3S.C6H9N3/c1-12-7-15(25-13(2)24-12)9-16-10-18(21-19(26-16)11-28(3)22(21)29)27-17-6-5-14(23)8-20(17)32(4,30)31;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;1-4-3-6(7)9-5(2)8-4/h5-8,10H,9,11H2,1-4H3,(H,26,27);3-6H,7H2,1-2H3,(H,18,19);3H,1-2H3,(H2,7,8,9)
InChIKeyJOXLVTCKKLNKTK-UHFFFAOYSA-N
MW981.39 g/mol
LogP7.26
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)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-amine

2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-amine (PubChem CID 158980342) has the molecular formula C43H44Cl3N11O6S2 and a molecular weight of 981.39 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)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-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)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-amine
PubChem CID158980342
Molecular FormulaC43H44Cl3N11O6S2
Molecular Weight981.39 g/mol
Exact Mass979.20
IUPAC Name2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-amine
SMILESCN1Cc2nc(Cl)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2C1=O.Cc1cc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(n2)CN(C)C3=O)nc(C)n1.Cc1cc(N)nc(C)n1
InChIInChI=1S/C22H22ClN5O3S.C15H13Cl2N3O3S.C6H9N3/c1-12-7-15(25-13(2)24-12)9-16-10-18(21-19(26-16)11-28(3)22(21)29)27-17-6-5-14(23)8-20(17)32(4,30)31;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;1-4-3-6(7)9-5(2)8-4/h5-8,10H,9,11H2,1-4H3,(H,26,27);3-6H,7H2,1-2H3,(H,18,19);3H,1-2H3,(H2,7,8,9)
InChIKeyJOXLVTCKKLNKTK-UHFFFAOYSA-N
XLogP7.26
TPSA236.32 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.39
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-amine with MolForge

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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)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-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)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-amine (CID 158980342) is 2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-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)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-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)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-amine is CN1Cc2nc(Cl)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2C1=O.Cc1cc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(n2)CN(C)C3=O)nc(C)n1.Cc1cc(N)nc(C)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)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-amine?
The InChIKey is JOXLVTCKKLNKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S.C15H13Cl2N3O3S.C6H9N3/c1-12-7-15(25-13(2)24-12)9-16-10-18(21-19(26-16)11-28(3)22(21)29)27-17-6-5-14(23)8-20(17)32(4,30)31;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;1-4-3-6(7)9-5(2)8-4/h5-8,10H,9,11H2,1-4H3,(H,26,27);3-6H,7H2,1-2H3,(H,18,19);3H,1-2H3,(H2,7,8,9).
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)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-amine?
2-chloro-4-(4-chloro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(4-chloro-2-methylsulfonylanilino)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-amine has a molecular weight of 981.39 g/mol, XLogP of 7.26, 8 rotatable bonds, 3 hydrogen bond donors, and 15 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)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 158980342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).