4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

C28H31N7O3 — CID 22040910

IUPAC4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(=O)N4CC(C)NC(C)C4)cc2)n3C)ccn1
InChIInChI=1S/C28H31N7O3/c1-17-15-35(16-18(2)31-17)27(37)19-5-7-20(8-6-19)32-28-33-23-13-21(9-10-25(23)34(28)4)38-22-11-12-30-24(14-22)26(36)29-3/h5-14,17-18,31H,15-16H2,1-4H3,(H,29,36)(H,32,33)
InChIKeySPXANCYJJJLAFV-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.69
Rot. Bonds6

About 4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 22040910) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID22040910
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(=O)N4CC(C)NC(C)C4)cc2)n3C)ccn1
InChIInChI=1S/C28H31N7O3/c1-17-15-35(16-18(2)31-17)27(37)19-5-7-20(8-6-19)32-28-33-23-13-21(9-10-25(23)34(28)4)38-22-11-12-30-24(14-22)26(36)29-3/h5-14,17-18,31H,15-16H2,1-4H3,(H,29,36)(H,32,33)
InChIKeySPXANCYJJJLAFV-UHFFFAOYSA-N
XLogP3.69
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-4-[1-methyl-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041159
N-methyl-4-[1-methyl-2-[4-(methylamino)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041311
N-methyl-4-[1-methyl-2-[4-(propan-2-ylcarbamoyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040471
4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 21037270
4-[2-[4-[(2R,5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 58665189
4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 59030325
N-methyl-4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041171
N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040422
N-methyl-4-[1-methyl-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041150
4-[2-(3-cycloheptylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22041074
4-[2-[4-chloro-3-(2-oxopropyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 158016312
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 22041089

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (CID 22040910) is 4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(=O)N4CC(C)NC(C)C4)cc2)n3C)ccn1.
What is the InChIKey of 4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is SPXANCYJJJLAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-17-15-35(16-18(2)31-17)27(37)19-5-7-20(8-6-19)32-28-33-23-13-21(9-10-25(23)34(28)4)38-22-11-12-30-24(14-22)26(36)29-3/h5-14,17-18,31H,15-16H2,1-4H3,(H,29,36)(H,32,33).
What are the key properties of 4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 22040910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).