(3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone

C24H23BrN6O2 — CID 22040639

IUPAC(3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone
SMILESCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)N4CCC(N)C4)c3)ccc21
InChIInChI=1S/C24H23BrN6O2/c1-30-22-7-6-18(12-20(22)29-24(30)28-17-4-2-15(25)3-5-17)33-19-8-10-27-21(13-19)23(32)31-11-9-16(26)14-31/h2-8,10,12-13,16H,9,11,14,26H2,1H3,(H,28,29)
InChIKeyXMEGAFICDYBQKG-UHFFFAOYSA-N
MW507.39 g/mol
LogP4.44
Rot. Bonds5

About (3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone

(3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone (PubChem CID 22040639) has the molecular formula C24H23BrN6O2 and a molecular weight of 507.39 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone
PubChem CID22040639
Molecular FormulaC24H23BrN6O2
Molecular Weight507.39 g/mol
Exact Mass506.11
IUPAC Name(3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone
SMILESCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)N4CCC(N)C4)c3)ccc21
InChIInChI=1S/C24H23BrN6O2/c1-30-22-7-6-18(12-20(22)29-24(30)28-17-4-2-15(25)3-5-17)33-19-8-10-27-21(13-19)23(32)31-11-9-16(26)14-31/h2-8,10,12-13,16H,9,11,14,26H2,1H3,(H,28,29)
InChIKeyXMEGAFICDYBQKG-UHFFFAOYSA-N
XLogP4.44
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-2-aminopropyl]-4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide
CID 21037084
4-[2-(4-bromoanilino)-3-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid
CID 167038422
2-amino-N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 59790226
N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(dimethylamino)acetamide
CID 59789972
N-methyl-4-[1-methyl-2-[4-(methylamino)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041311
4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22040910
N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide
CID 22040515
methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate
CID 21037312
N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine
CID 21037353
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 22041089
N-methyl-4-[1-methyl-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041159
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridine-2-carboxamide
CID 22040922

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone (CID 22040639) is (3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone is Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)N4CCC(N)C4)c3)ccc21.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone?
The InChIKey is XMEGAFICDYBQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O2/c1-30-22-7-6-18(12-20(22)29-24(30)28-17-4-2-15(25)3-5-17)33-19-8-10-27-21(13-19)23(32)31-11-9-16(26)14-31/h2-8,10,12-13,16H,9,11,14,26H2,1H3,(H,28,29).
What are the key properties of (3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone?
(3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone has a molecular weight of 507.39 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone is sourced from PubChem (CID 22040639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).