2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C19H19ClN6O2 — CID 160808659

IUPAC2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1c(Nc2cc(Cl)nc3c2C(=O)N(C)C3)cccc1-n1nc(C)c(C)n1
InChIInChI=1S/C19H19ClN6O2/c1-10-11(2)24-26(23-10)15-7-5-6-12(18(15)28-4)21-13-8-16(20)22-14-9-25(3)19(27)17(13)14/h5-8H,9H2,1-4H3,(H,21,22)
InChIKeyMUNXGJDNWPAWEF-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.27
Rot. Bonds4

About 2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 160808659) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID160808659
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Name2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1c(Nc2cc(Cl)nc3c2C(=O)N(C)C3)cccc1-n1nc(C)c(C)n1
InChIInChI=1S/C19H19ClN6O2/c1-10-11(2)24-26(23-10)15-7-5-6-12(18(15)28-4)21-13-8-16(20)22-14-9-25(3)19(27)17(13)14/h5-8H,9H2,1-4H3,(H,21,22)
InChIKeyMUNXGJDNWPAWEF-UHFFFAOYSA-N
XLogP3.27
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(3-methoxy-2-pyridinyl)amino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 157248411
4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 146727779
2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine
CID 163595747
2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 162019461
2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 157231362
4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 153121494
2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 157465751
6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine
CID 166647538
5-bromo-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)-2-[(5,6-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5,6-dimethylpyridin-2-amine;methane
CID 161236716
6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438612
9-amino-5-(2-methoxy-5-methylphenyl)-2-methyl-3H-pyrrolo[3,4-b]quinolin-1-one
CID 67487851
5-chloro-N-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
CID 134455795

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 160808659) is 2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is COc1c(Nc2cc(Cl)nc3c2C(=O)N(C)C3)cccc1-n1nc(C)c(C)n1.
What is the InChIKey of 2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MUNXGJDNWPAWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-10-11(2)24-26(23-10)15-7-5-6-12(18(15)28-4)21-13-8-16(20)22-14-9-25(3)19(27)17(13)14/h5-8H,9H2,1-4H3,(H,21,22).
What are the key properties of 2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 398.85 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 160808659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).