2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide

C28H32N10O — CID 58970721

IUPAC2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide
SMILESCN1CCN(c2cc3nc(Nc4nccn4C4CCCC4)[nH]c3cc2C(=O)Nc2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C28H32N10O/c1-36-10-12-37(13-11-36)25-16-24-23(15-21(25)26(39)31-19-6-7-22-18(14-19)17-30-35-22)32-27(33-24)34-28-29-8-9-38(28)20-4-2-3-5-20/h6-9,14-17,20H,2-5,10-13H2,1H3,(H,30,35)(H,31,39)(H2,29,32,33,34)
InChIKeyXNBMZVUUWHZORT-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.50
Rot. Bonds6

About 2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide

2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 58970721) has the molecular formula C28H32N10O and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide
PubChem CID58970721
Molecular FormulaC28H32N10O
Molecular Weight524.63 g/mol
Exact Mass524.28
IUPAC Name2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide
SMILESCN1CCN(c2cc3nc(Nc4nccn4C4CCCC4)[nH]c3cc2C(=O)Nc2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C28H32N10O/c1-36-10-12-37(13-11-36)25-16-24-23(15-21(25)26(39)31-19-6-7-22-18(14-19)17-30-35-22)32-27(33-24)34-28-29-8-9-38(28)20-4-2-3-5-20/h6-9,14-17,20H,2-5,10-13H2,1H3,(H,30,35)(H,31,39)(H2,29,32,33,34)
InChIKeyXNBMZVUUWHZORT-UHFFFAOYSA-N
XLogP4.50
TPSA122.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide
CID 143527199
6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide
CID 59522569
2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide
CID 143527229
N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide
CID 59522621
N-(1H-indazol-5-yl)-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
CID 97454764
N-(1-methylazepan-3-yl)-1H-indazole-5-carboxamide
CID 22933430
1-[(1R,2S)-2-hydroxycyclohexyl]-3-(1H-indazol-5-yl)urea
CID 166286364
N-(1H-indazol-5-yl)-2-pyrazol-1-ylbenzamide
CID 87000919
1-cyclohexyl-2-[4-(1H-indazol-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515540
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indole-2-carboxamide
CID 137379383
(2S)-1-[(2S)-2-hydroxy-3-methylbutanoyl]-N-(1H-indazol-5-yl)pyrrolidine-2-carboxamide
CID 117074033
[1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid
CID 150497606

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide (CID 58970721) is 2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide is CN1CCN(c2cc3nc(Nc4nccn4C4CCCC4)[nH]c3cc2C(=O)Nc2ccc3[nH]ncc3c2)CC1.
What is the InChIKey of 2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is XNBMZVUUWHZORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O/c1-36-10-12-37(13-11-36)25-16-24-23(15-21(25)26(39)31-19-6-7-22-18(14-19)17-30-35-22)32-27(33-24)34-28-29-8-9-38(28)20-4-2-3-5-20/h6-9,14-17,20H,2-5,10-13H2,1H3,(H,30,35)(H,31,39)(H2,29,32,33,34).
What are the key properties of 2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide?
2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 58970721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).