3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide

C27H28N8O — CID 18332642

IUPAC3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Nc2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C27H28N8O/c1-18(31-26-29-13-11-25(33-26)35-17-30-23-6-2-3-7-24(23)35)20-5-4-14-34(16-20)27(36)32-21-8-9-22-19(15-21)10-12-28-22/h2-3,6-13,15,17-18,20,28H,4-5,14,16H2,1H3,(H,32,36)(H,29,31,33)
InChIKeySZHAGOFMNOFATB-UHFFFAOYSA-N
MW480.58 g/mol
LogP5.04
Rot. Bonds5

About 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide

3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide (PubChem CID 18332642) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide
PubChem CID18332642
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Nc2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C27H28N8O/c1-18(31-26-29-13-11-25(33-26)35-17-30-23-6-2-3-7-24(23)35)20-5-4-14-34(16-20)27(36)32-21-8-9-22-19(15-21)10-12-28-22/h2-3,6-13,15,17-18,20,28H,4-5,14,16H2,1H3,(H,32,36)(H,29,31,33)
InChIKeySZHAGOFMNOFATB-UHFFFAOYSA-N
XLogP5.04
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 18332601
3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 20712003
1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]ethanone
CID 70248883
propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 18332623
tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate
CID 70127239
ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate
CID 18332624
benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
CID 160755314
benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 70125116
benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 18332617
N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide
CID 20712014
(3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 59973375
4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
CID 18354427

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide?
The IUPAC name of 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide (CID 18332642) is 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide is CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Nc2ccc3[nH]ccc3c2)C1.
What is the InChIKey of 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide?
The InChIKey is SZHAGOFMNOFATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O/c1-18(31-26-29-13-11-25(33-26)35-17-30-23-6-2-3-7-24(23)35)20-5-4-14-34(16-20)27(36)32-21-8-9-22-19(15-21)10-12-28-22/h2-3,6-13,15,17-18,20,28H,4-5,14,16H2,1H3,(H,32,36)(H,29,31,33).
What are the key properties of 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide?
3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide has a molecular weight of 480.58 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 18332642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).