2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile

C26H34ClN7O2 — CID 152604258

IUPAC2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile
SMILESCCn1c(=O)n(CCC(C)(O)CC)c2cc(Nc3nc(N4CCCC(CC#N)C4)ncc3Cl)ccc21
InChIInChI=1S/C26H34ClN7O2/c1-4-26(3,36)11-14-34-22-15-19(8-9-21(22)33(5-2)25(34)35)30-23-20(27)16-29-24(31-23)32-13-6-7-18(17-32)10-12-28/h8-9,15-16,18,36H,4-7,10-11,13-14,17H2,1-3H3,(H,29,30,31)
InChIKeyYYEBKDNFLXZECE-UHFFFAOYSA-N
MW512.06 g/mol
LogP4.69
Rot. Bonds9

About 2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile

2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile (PubChem CID 152604258) has the molecular formula C26H34ClN7O2 and a molecular weight of 512.06 g/mol. Its IUPAC name is 2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile
PubChem CID152604258
Molecular FormulaC26H34ClN7O2
Molecular Weight512.06 g/mol
Exact Mass511.25
IUPAC Name2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile
SMILESCCn1c(=O)n(CCC(C)(O)CC)c2cc(Nc3nc(N4CCCC(CC#N)C4)ncc3Cl)ccc21
InChIInChI=1S/C26H34ClN7O2/c1-4-26(3,36)11-14-34-22-15-19(8-9-21(22)33(5-2)25(34)35)30-23-20(27)16-29-24(31-23)32-13-6-7-18(17-32)10-12-28/h8-9,15-16,18,36H,4-7,10-11,13-14,17H2,1-3H3,(H,29,30,31)
InChIKeyYYEBKDNFLXZECE-UHFFFAOYSA-N
XLogP4.69
TPSA112.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.06
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
CID 151819091
5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
CID 135386588
5-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-one
CID 150095221
5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
CID 135387002
5-[[5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386954
1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 135386380
1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one
CID 167660493
5-[[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135385998
5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386315
6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione
CID 170736713
5-[[5-chloro-2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)benzotriazol-5-yl]amino]piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 177008780
2-[[(3S,5S)-1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]isoindole-1,3-dione
CID 171525961

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile (CID 152604258) is 2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile is CCn1c(=O)n(CCC(C)(O)CC)c2cc(Nc3nc(N4CCCC(CC#N)C4)ncc3Cl)ccc21.
What is the InChIKey of 2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile?
The InChIKey is YYEBKDNFLXZECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O2/c1-4-26(3,36)11-14-34-22-15-19(8-9-21(22)33(5-2)25(34)35)30-23-20(27)16-29-24(31-23)32-13-6-7-18(17-32)10-12-28/h8-9,15-16,18,36H,4-7,10-11,13-14,17H2,1-3H3,(H,29,30,31).
What are the key properties of 2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile?
2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile has a molecular weight of 512.06 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile is sourced from PubChem (CID 152604258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).