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

C33H40ClN11O4 — CID 177008780

IUPAC5-[[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
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(Nc5ccc6c(c5)nnn6C5CCC(=O)NC5O)CC4)ncc3Cl)ccc21
InChIInChI=1S/C33H40ClN11O4/c1-33(2,49)12-15-44-27-17-21(5-7-25(27)42(3)32(44)48)37-29-22(34)18-35-31(39-29)43-13-10-19(11-14-43)36-20-4-6-24-23(16-20)40-41-45(24)26-8-9-28(46)38-30(26)47/h4-7,16-19,26,30,36,47,49H,8-15H2,1-3H3,(H,38,46)(H,35,37,39)
InChIKeyODLZCHAROMJTBA-UHFFFAOYSA-N
MW690.21 g/mol
LogP3.28
Rot. Bonds9

About 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

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 (PubChem CID 177008780) has the molecular formula C33H40ClN11O4 and a molecular weight of 690.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID177008780
Molecular FormulaC33H40ClN11O4
Molecular Weight690.21 g/mol
Exact Mass689.30
IUPAC Name5-[[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
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(Nc5ccc6c(c5)nnn6C5CCC(=O)NC5O)CC4)ncc3Cl)ccc21
InChIInChI=1S/C33H40ClN11O4/c1-33(2,49)12-15-44-27-17-21(5-7-25(27)42(3)32(44)48)37-29-22(34)18-35-31(39-29)43-13-10-19(11-14-43)36-20-4-6-24-23(16-20)40-41-45(24)26-8-9-28(46)38-30(26)47/h4-7,16-19,26,30,36,47,49H,8-15H2,1-3H3,(H,38,46)(H,35,37,39)
InChIKeyODLZCHAROMJTBA-UHFFFAOYSA-N
XLogP3.28
TPSA180.28 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.21
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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
3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 177008698
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
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
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-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386315
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-[[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-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386185
3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 169265794
3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 177008806
5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
CID 135387002

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(Nc5ccc6c(c5)nnn6C5CCC(=O)NC5O)CC4)ncc3Cl)ccc21.
What is the InChIKey of 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?
The InChIKey is ODLZCHAROMJTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN11O4/c1-33(2,49)12-15-44-27-17-21(5-7-25(27)42(3)32(44)48)37-29-22(34)18-35-31(39-29)43-13-10-19(11-14-43)36-20-4-6-24-23(16-20)40-41-45(24)26-8-9-28(46)38-30(26)47/h4-7,16-19,26,30,36,47,49H,8-15H2,1-3H3,(H,38,46)(H,35,37,39).
What are the key properties of 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?
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 has a molecular weight of 690.21 g/mol, XLogP of 3.28, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177008780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).