4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide

C28H33N7O2 — CID 22041012

IUPAC4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
SMILESCN(C)c1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCCC5)c4)ccc3n2C)cc1
InChIInChI=1S/C28H33N7O2/c1-33(2)21-8-6-20(7-9-21)31-28-32-24-18-22(10-11-26(24)34(28)3)37-23-12-13-29-25(19-23)27(36)30-14-17-35-15-4-5-16-35/h6-13,18-19H,4-5,14-17H2,1-3H3,(H,30,36)(H,31,32)
InChIKeyBVUSZWAYDPXNOD-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.40
Rot. Bonds9

About 4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide

4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide (PubChem CID 22041012) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
PubChem CID22041012
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
SMILESCN(C)c1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCCC5)c4)ccc3n2C)cc1
InChIInChI=1S/C28H33N7O2/c1-33(2)21-8-6-20(7-9-21)31-28-32-24-18-22(10-11-26(24)34(28)3)37-23-12-13-29-25(19-23)27(36)30-14-17-35-15-4-5-16-35/h6-13,18-19H,4-5,14-17H2,1-3H3,(H,30,36)(H,31,32)
InChIKeyBVUSZWAYDPXNOD-UHFFFAOYSA-N
XLogP4.40
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 21037270
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 22040413
4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen
CID 159595230
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridine-2-carboxamide
CID 22040922
4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide
CID 22040388
N-methyl-4-[1-methyl-2-[4-(methylamino)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041311
4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 21037113
4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 22040699
4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide
CID 149218435
4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen
CID 160789067
4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpyridine-2-carboxamide
CID 21037272
N-[(2R)-2-aminopropyl]-4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide
CID 21037084

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide (CID 22041012) is 4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide is CN(C)c1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCCC5)c4)ccc3n2C)cc1.
What is the InChIKey of 4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?
The InChIKey is BVUSZWAYDPXNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-33(2)21-8-6-20(7-9-21)31-28-32-24-18-22(10-11-26(24)34(28)3)37-23-12-13-29-25(19-23)27(36)30-14-17-35-15-4-5-16-35/h6-13,18-19H,4-5,14-17H2,1-3H3,(H,30,36)(H,31,32).
What are the key properties of 4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?
4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 22041012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).