benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

C31H31N7O2 — CID 18332617

IUPACbenzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3cc(-c4ccncc4)ccc32)n1)C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C31H31N7O2/c1-22(26-8-5-17-37(19-26)31(39)40-20-23-6-3-2-4-7-23)35-30-33-16-13-29(36-30)38-21-34-27-18-25(9-10-28(27)38)24-11-14-32-15-12-24/h2-4,6-7,9-16,18,21-22,26H,5,8,17,19-20H2,1H3,(H,33,35,36)
InChIKeyUXQSFIQUANKJSW-UHFFFAOYSA-N
MW533.64 g/mol
LogP5.73
Rot. Bonds7

About benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 18332617) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID18332617
Molecular FormulaC31H31N7O2
Molecular Weight533.64 g/mol
Exact Mass533.25
IUPAC Namebenzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3cc(-c4ccncc4)ccc32)n1)C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C31H31N7O2/c1-22(26-8-5-17-37(19-26)31(39)40-20-23-6-3-2-4-7-23)35-30-33-16-13-29(36-30)38-21-34-27-18-25(9-10-28(27)38)24-11-14-32-15-12-24/h2-4,6-7,9-16,18,21-22,26H,5,8,17,19-20H2,1H3,(H,33,35,36)
InChIKeyUXQSFIQUANKJSW-UHFFFAOYSA-N
XLogP5.73
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
CID 160755314
propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 18332623
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-(4-methylphenyl)piperidine-1-carboxamide
CID 20712003
(3R)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
CID 59973373
benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 18342821
tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate
CID 70127239
3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide
CID 18332642
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
benzyl (2R)-4-hydroxy-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924655
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 18332617) is benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is CC(Nc1nccc(-n2cnc3cc(-c4ccncc4)ccc32)n1)C1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is UXQSFIQUANKJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-22(26-8-5-17-37(19-26)31(39)40-20-23-6-3-2-4-7-23)35-30-33-16-13-29(36-30)38-21-34-27-18-25(9-10-28(27)38)24-11-14-32-15-12-24/h2-4,6-7,9-16,18,21-22,26H,5,8,17,19-20H2,1H3,(H,33,35,36).
What are the key properties of benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 533.64 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 18332617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).