benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole

C38H38N10O4S — CID 160755314

IUPACbenzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)OCc2ccccc2)C1.CS(=O)(=O)c1nccc(-n2cnc3ccccc32)n1
InChIInChI=1S/C26H28N6O2.C12H10N4O2S/c1-19(21-10-7-15-31(16-21)26(33)34-17-20-8-3-2-4-9-20)29-25-27-14-13-24(30-25)32-18-28-22-11-5-6-12-23(22)32;1-19(17,18)12-13-7-6-11(15-12)16-8-14-9-4-2-3-5-10(9)16/h2-6,8-9,11-14,18-19,21H,7,10,15-17H2,1H3,(H,27,29,30);2-8H,1H3
InChIKeyRXIRVZQROYPPGS-UHFFFAOYSA-N
MW730.86 g/mol
LogP5.88
Rot. Bonds8

About benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole

benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole (PubChem CID 160755314) has the molecular formula C38H38N10O4S and a molecular weight of 730.86 g/mol. Its IUPAC name is benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole.

Molecular Properties

Compound Namebenzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
PubChem CID160755314
Molecular FormulaC38H38N10O4S
Molecular Weight730.86 g/mol
Exact Mass730.28
IUPAC Namebenzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)OCc2ccccc2)C1.CS(=O)(=O)c1nccc(-n2cnc3ccccc32)n1
InChIInChI=1S/C26H28N6O2.C12H10N4O2S/c1-19(21-10-7-15-31(16-21)26(33)34-17-20-8-3-2-4-9-20)29-25-27-14-13-24(30-25)32-18-28-22-11-5-6-12-23(22)32;1-19(17,18)12-13-7-6-11(15-12)16-8-14-9-4-2-3-5-10(9)16/h2-6,8-9,11-14,18-19,21H,7,10,15-17H2,1H3,(H,27,29,30);2-8H,1H3
InChIKeyRXIRVZQROYPPGS-UHFFFAOYSA-N
XLogP5.88
TPSA162.91 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 18332623
benzyl 3-[1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 18332617
benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 70125116
3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide
CID 18332642
benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate
CID 18332604
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
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 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate
CID 160561579
benzyl (3S)-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1S)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate
CID 160561582
(3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 59973375

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole?
The IUPAC name of benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole (CID 160755314) is benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole.
What is the SMILES notation for benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole?
The canonical SMILES for benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole is CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)OCc2ccccc2)C1.CS(=O)(=O)c1nccc(-n2cnc3ccccc32)n1.
What is the InChIKey of benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole?
The InChIKey is RXIRVZQROYPPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2.C12H10N4O2S/c1-19(21-10-7-15-31(16-21)26(33)34-17-20-8-3-2-4-9-20)29-25-27-14-13-24(30-25)32-18-28-22-11-5-6-12-23(22)32;1-19(17,18)12-13-7-6-11(15-12)16-8-14-9-4-2-3-5-10(9)16/h2-6,8-9,11-14,18-19,21H,7,10,15-17H2,1H3,(H,27,29,30);2-8H,1H3.
What are the key properties of benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole?
benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole has a molecular weight of 730.86 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate;1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole is sourced from PubChem (CID 160755314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).