N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine

C21H24BrClFN5O — CID 129041953

IUPACN-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(CNOCCN3CCCC3)cc21
InChIInChI=1S/C21H24BrClFN5O/c1-28-13-25-21-18(28)10-14(12-26-30-9-8-29-6-2-3-7-29)20(19(21)24)27-17-5-4-15(22)11-16(17)23/h4-5,10-11,13,26-27H,2-3,6-9,12H2,1H3
InChIKeyJMZVPXAEIKDJOY-UHFFFAOYSA-N
MW496.81 g/mol
LogP4.99
Rot. Bonds8

About N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine

N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine (PubChem CID 129041953) has the molecular formula C21H24BrClFN5O and a molecular weight of 496.81 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine
PubChem CID129041953
Molecular FormulaC21H24BrClFN5O
Molecular Weight496.81 g/mol
Exact Mass495.08
IUPAC NameN-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(CNOCCN3CCCC3)cc21
InChIInChI=1S/C21H24BrClFN5O/c1-28-13-25-21-18(28)10-14(12-26-30-9-8-29-6-2-3-7-29)20(19(21)24)27-17-5-4-15(22)11-16(17)23/h4-5,10-11,13,26-27H,2-3,6-9,12H2,1H3
InChIKeyJMZVPXAEIKDJOY-UHFFFAOYSA-N
XLogP4.99
TPSA54.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.81
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde
CID 21114207
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674
6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
CID 143014359
6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide
CID 130240588
methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 168800764
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone
CID 58324213
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3-methylbenzimidazole-5-carboxylate
CID 68817358
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 11466009
sodium;6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate;4-bromo-2-chloro-1-iodobenzene;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 160696174
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613
6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 89134708
6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 86599018

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine (CID 129041953) is N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine is Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(CNOCCN3CCCC3)cc21.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine?
The InChIKey is JMZVPXAEIKDJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClFN5O/c1-28-13-25-21-18(28)10-14(12-26-30-9-8-29-6-2-3-7-29)20(19(21)24)27-17-5-4-15(22)11-16(17)23/h4-5,10-11,13,26-27H,2-3,6-9,12H2,1H3.
What are the key properties of N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine?
N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine has a molecular weight of 496.81 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine is sourced from PubChem (CID 129041953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).