N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide

C26H31ClN6O2 — CID 123726005

IUPACN-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
SMILESCNCC=CC(=O)N1CCCCC(n2c(NC(=O)c3cc(C)nc(C)c3)nc3cccc(Cl)c32)C1
InChIInChI=1S/C26H31ClN6O2/c1-17-14-19(15-18(2)29-17)25(35)31-26-30-22-10-6-9-21(27)24(22)33(26)20-8-4-5-13-32(16-20)23(34)11-7-12-28-3/h6-7,9-11,14-15,20,28H,4-5,8,12-13,16H2,1-3H3,(H,30,31,35)
InChIKeyMHPJPOLMCIELFS-UHFFFAOYSA-N
MW495.03 g/mol
LogP4.28
Rot. Bonds6

About N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide

N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide (PubChem CID 123726005) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
PubChem CID123726005
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC NameN-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
SMILESCNCC=CC(=O)N1CCCCC(n2c(NC(=O)c3cc(C)nc(C)c3)nc3cccc(Cl)c32)C1
InChIInChI=1S/C26H31ClN6O2/c1-17-14-19(15-18(2)29-17)25(35)31-26-30-22-10-6-9-21(27)24(22)33(26)20-8-4-5-13-32(16-20)23(34)11-7-12-28-3/h6-7,9-11,14-15,20,28H,4-5,8,12-13,16H2,1-3H3,(H,30,31,35)
InChIKeyMHPJPOLMCIELFS-UHFFFAOYSA-N
XLogP4.28
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 72703988
N-[7-chloro-1-[1-[4-(cyclopropylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 123786991
N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide
CID 123403076
N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679988
tert-butyl N-[(E)-4-[(3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepan-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
CID 118223855
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide
CID 118224061
N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679993
5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide
CID 154175150
N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679989
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide
CID 123539475
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide
CID 118224030
2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide
CID 118223624

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?
The IUPAC name of N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide (CID 123726005) is N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide.
What is the SMILES notation for N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?
The canonical SMILES for N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide is CNCC=CC(=O)N1CCCCC(n2c(NC(=O)c3cc(C)nc(C)c3)nc3cccc(Cl)c32)C1.
What is the InChIKey of N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?
The InChIKey is MHPJPOLMCIELFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-17-14-19(15-18(2)29-17)25(35)31-26-30-22-10-6-9-21(27)24(22)33(26)20-8-4-5-13-32(16-20)23(34)11-7-12-28-3/h6-7,9-11,14-15,20,28H,4-5,8,12-13,16H2,1-3H3,(H,30,31,35).
What are the key properties of N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?
N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide has a molecular weight of 495.03 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 123726005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).