5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine

C28H34ClN7O5 — CID 177331958

IUPAC5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine
SMILESCNC(=O)n1c(=O)[nH]c2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nc21.COc1cnc(COC2CCC2)cc1N
InChIInChI=1S/C17H18ClN5O3.C11H16N2O2/c1-19-16(24)23-15-14(21-17(23)25)12(8-13(18)20-15)22(2)9-10-4-6-11(26-3)7-5-10;1-14-11-6-13-8(5-10(11)12)7-15-9-3-2-4-9/h4-8H,9H2,1-3H3,(H,19,24)(H,21,25);5-6,9H,2-4,7H2,1H3,(H2,12,13)
InChIKeyURFCFSGGSVGOSR-UHFFFAOYSA-N
MW584.08 g/mol
LogP3.95
Rot. Bonds8

About 5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine

5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine (PubChem CID 177331958) has the molecular formula C28H34ClN7O5 and a molecular weight of 584.08 g/mol. Its IUPAC name is 5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine.

Molecular Properties

Compound Name5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine
PubChem CID177331958
Molecular FormulaC28H34ClN7O5
Molecular Weight584.08 g/mol
Exact Mass583.23
IUPAC Name5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine
SMILESCNC(=O)n1c(=O)[nH]c2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nc21.COc1cnc(COC2CCC2)cc1N
InChIInChI=1S/C17H18ClN5O3.C11H16N2O2/c1-19-16(24)23-15-14(21-17(23)25)12(8-13(18)20-15)22(2)9-10-4-6-11(26-3)7-5-10;1-14-11-6-13-8(5-10(11)12)7-15-9-3-2-4-9/h4-8H,9H2,1-3H3,(H,19,24)(H,21,25);5-6,9H,2-4,7H2,1H3,(H2,12,13)
InChIKeyURFCFSGGSVGOSR-UHFFFAOYSA-N
XLogP3.95
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.08
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine?
The IUPAC name of 5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine (CID 177331958) is 5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine.
What is the SMILES notation for 5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine?
The canonical SMILES for 5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine is CNC(=O)n1c(=O)[nH]c2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nc21.COc1cnc(COC2CCC2)cc1N.
What is the InChIKey of 5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine?
The InChIKey is URFCFSGGSVGOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3.C11H16N2O2/c1-19-16(24)23-15-14(21-17(23)25)12(8-13(18)20-15)22(2)9-10-4-6-11(26-3)7-5-10;1-14-11-6-13-8(5-10(11)12)7-15-9-3-2-4-9/h4-8H,9H2,1-3H3,(H,19,24)(H,21,25);5-6,9H,2-4,7H2,1H3,(H2,12,13).
What are the key properties of 5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine?
5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine has a molecular weight of 584.08 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine is sourced from PubChem (CID 177331958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).