1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid

C28H28N6O3 — CID 23515765

IUPAC1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)N3CCN(c4ncccn4)CC3)cc1)n2C1CCCC1
InChIInChI=1S/C28H28N6O3/c35-26(32-14-16-33(17-15-32)28-29-12-3-13-30-28)20-8-6-19(7-9-20)25-31-23-18-21(27(36)37)10-11-24(23)34(25)22-4-1-2-5-22/h3,6-13,18,22H,1-2,4-5,14-17H2,(H,36,37)
InChIKeyFWWAGXKHQGPDKP-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.27
Rot. Bonds5

About 1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid

1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515765) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515765
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)N3CCN(c4ncccn4)CC3)cc1)n2C1CCCC1
InChIInChI=1S/C28H28N6O3/c35-26(32-14-16-33(17-15-32)28-29-12-3-13-30-28)20-8-6-19(7-9-20)25-31-23-18-21(27(36)37)10-11-24(23)34(25)22-4-1-2-5-22/h3,6-13,18,22H,1-2,4-5,14-17H2,(H,36,37)
InChIKeyFWWAGXKHQGPDKP-UHFFFAOYSA-N
XLogP4.27
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
1-cyclopentyl-2-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid
CID 23515705
2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 74058096
6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid
CID 140534262
1-cyclopentyl-2-(3-fluorophenyl)benzimidazole-5-carboxylic acid
CID 23515701
2-(3-carboxy-4-hydroxyphenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 135730670
1-cyclohexyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)benzimidazole-5-carboxylic acid
CID 68925913
2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23515885
1-cyclopentyl-2-[4-[(4-methylphenyl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515819
1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10165388
1-cyclopentyl-2-(3,4-diethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515674

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid (CID 23515765) is 1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)N3CCN(c4ncccn4)CC3)cc1)n2C1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is FWWAGXKHQGPDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c35-26(32-14-16-33(17-15-32)28-29-12-3-13-30-28)20-8-6-19(7-9-20)25-31-23-18-21(27(36)37)10-11-24(23)34(25)22-4-1-2-5-22/h3,6-13,18,22H,1-2,4-5,14-17H2,(H,36,37).
What are the key properties of 1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid?
1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 496.57 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).