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

C26H29N7O — CID 20712003

IUPAC3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCC(C(C)Nc3nccc(-n4cnc5ccccc54)n3)C2)cc1
InChIInChI=1S/C26H29N7O/c1-18-9-11-21(12-10-18)30-26(34)32-15-5-6-20(16-32)19(2)29-25-27-14-13-24(31-25)33-17-28-22-7-3-4-8-23(22)33/h3-4,7-14,17,19-20H,5-6,15-16H2,1-2H3,(H,30,34)(H,27,29,31)
InChIKeyCTBDCRRUZQOSDL-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.87
Rot. Bonds5

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

3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide (PubChem CID 20712003) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
PubChem CID20712003
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCC(C(C)Nc3nccc(-n4cnc5ccccc54)n3)C2)cc1
InChIInChI=1S/C26H29N7O/c1-18-9-11-21(12-10-18)30-26(34)32-15-5-6-20(16-32)19(2)29-25-27-14-13-24(31-25)33-17-28-22-7-3-4-8-23(22)33/h3-4,7-14,17,19-20H,5-6,15-16H2,1-2H3,(H,30,34)(H,27,29,31)
InChIKeyCTBDCRRUZQOSDL-UHFFFAOYSA-N
XLogP4.87
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.87
H-Bond Donors ≤ 52
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
1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]ethanone
CID 70248883
3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide
CID 18332642
propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 18332623
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
tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate
CID 70127239
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-(4-methylphenyl)piperidine-1-carboxamide?
The IUPAC name of 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide (CID 20712003) is 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide is Cc1ccc(NC(=O)N2CCCC(C(C)Nc3nccc(-n4cnc5ccccc54)n3)C2)cc1.
What is the InChIKey of 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The InChIKey is CTBDCRRUZQOSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-18-9-11-21(12-10-18)30-26(34)32-15-5-6-20(16-32)19(2)29-25-27-14-13-24(31-25)33-17-28-22-7-3-4-8-23(22)33/h3-4,7-14,17,19-20H,5-6,15-16H2,1-2H3,(H,30,34)(H,27,29,31).
What are the key properties of 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide?
3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide has a molecular weight of 455.57 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 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-(4-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 20712003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).