5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline

C35H39ClN6O5 — CID 177332377

IUPAC5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline
SMILESCOc1ccc(CN(C)c2cc(Cl)nc3c2ncn3C(N)=O)c(OC)c1.COc1ccccc1-c1cc(N)cc(COC2CCC2)c1
InChIInChI=1S/C18H21NO2.C17H18ClN5O3/c1-20-18-8-3-2-7-17(18)14-9-13(10-15(19)11-14)12-21-16-5-4-6-16;1-22(8-10-4-5-11(25-2)6-13(10)26-3)12-7-14(18)21-16-15(12)20-9-23(16)17(19)24/h2-3,7-11,16H,4-6,12,19H2,1H3;4-7,9H,8H2,1-3H3,(H2,19,24)
InChIKeyWWGWMNFOUDUBNH-UHFFFAOYSA-N
MW659.19 g/mol
LogP6.68
Rot. Bonds10

About 5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline

5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline (PubChem CID 177332377) has the molecular formula C35H39ClN6O5 and a molecular weight of 659.19 g/mol. Its IUPAC name is 5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline.

Molecular Properties

Compound Name5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline
PubChem CID177332377
Molecular FormulaC35H39ClN6O5
Molecular Weight659.19 g/mol
Exact Mass658.27
IUPAC Name5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline
SMILESCOc1ccc(CN(C)c2cc(Cl)nc3c2ncn3C(N)=O)c(OC)c1.COc1ccccc1-c1cc(N)cc(COC2CCC2)c1
InChIInChI=1S/C18H21NO2.C17H18ClN5O3/c1-20-18-8-3-2-7-17(18)14-9-13(10-15(19)11-14)12-21-16-5-4-6-16;1-22(8-10-4-5-11(25-2)6-13(10)26-3)12-7-14(18)21-16-15(12)20-9-23(16)17(19)24/h2-3,7-11,16H,4-6,12,19H2,1H3;4-7,9H,8H2,1-3H3,(H2,19,24)
InChIKeyWWGWMNFOUDUBNH-UHFFFAOYSA-N
XLogP6.68
TPSA139.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.19
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-2-[(4-amino-5-ethoxy-2-pyridinyl)methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide
CID 177332473
N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide
CID 177331189
phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate
CID 177331585
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
N-(6-chloro-1-methylimidazo[4,5-c]pyridin-4-yl)-N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 126494683
methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate
CID 164764068
3-cyclohexyl-1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]urea
CID 4276870
1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 74231555
(4S)-1-[7-[(2,4-dimethoxyphenyl)methyl-methylamino]-5-methylimidazo[4,5-b]pyridin-3-yl]-4-methyl-5-[[3-nitro-5-[(6S)-2,2,6-trimethylmorpholin-4-yl]phenyl]methoxy]pentan-1-one
CID 177330927
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
3-(cyclopentyloxymethyl)-5-methoxyaniline
CID 81150187
2-(4-aminophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 119682696

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline?
The IUPAC name of 5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline (CID 177332377) is 5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline.
What is the SMILES notation for 5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline?
The canonical SMILES for 5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline is COc1ccc(CN(C)c2cc(Cl)nc3c2ncn3C(N)=O)c(OC)c1.COc1ccccc1-c1cc(N)cc(COC2CCC2)c1.
What is the InChIKey of 5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline?
The InChIKey is WWGWMNFOUDUBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2.C17H18ClN5O3/c1-20-18-8-3-2-7-17(18)14-9-13(10-15(19)11-14)12-21-16-5-4-6-16;1-22(8-10-4-5-11(25-2)6-13(10)26-3)12-7-14(18)21-16-15(12)20-9-23(16)17(19)24/h2-3,7-11,16H,4-6,12,19H2,1H3;4-7,9H,8H2,1-3H3,(H2,19,24).
What are the key properties of 5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline?
5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline has a molecular weight of 659.19 g/mol, XLogP of 6.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline is sourced from PubChem (CID 177332377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).