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

C29H43ClN6O4 — CID 135386588

IUPAC5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
SMILESCC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC(C)(C)OC(C)(C)C4)ncc3Cl)ccc21
InChIInChI=1S/C29H43ClN6O4/c1-26(2,38)11-13-35-21-10-9-19(15-22(21)36(25(35)37)14-12-27(3,4)39)32-23-20(30)16-31-24(33-23)34-17-28(5,6)40-29(7,8)18-34/h9-10,15-16,38-39H,11-14,17-18H2,1-8H3,(H,31,32,33)
InChIKeyLMAIOMLBVIYMHM-UHFFFAOYSA-N
MW575.15 g/mol
LogP4.71
Rot. Bonds9

About 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

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 (PubChem CID 135386588) has the molecular formula C29H43ClN6O4 and a molecular weight of 575.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
PubChem CID135386588
Molecular FormulaC29H43ClN6O4
Molecular Weight575.15 g/mol
Exact Mass574.30
IUPAC Name5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
SMILESCC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC(C)(C)OC(C)(C)C4)ncc3Cl)ccc21
InChIInChI=1S/C29H43ClN6O4/c1-26(2,38)11-13-35-21-10-9-19(15-22(21)36(25(35)37)14-12-27(3,4)39)32-23-20(30)16-31-24(33-23)34-17-28(5,6)40-29(7,8)18-34/h9-10,15-16,38-39H,11-14,17-18H2,1-8H3,(H,31,32,33)
InChIKeyLMAIOMLBVIYMHM-UHFFFAOYSA-N
XLogP4.71
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.15
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
CID 135385826
5-[[5-Chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
CID 135386383
Bcl6-IN-3
CID 135386938
Bcl6-IN-4
CID 135386972
5-[(5-Chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386034
5-[[5-Chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386050
5-[[5-Chloro-2-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386055
1-[5-Chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile
CID 135386075
5-[[5-Chloro-2-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386175
5-[[5-Chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386184
5-[(5-Chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386315
5-[[5-Chloro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386361

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC(C)(C)OC(C)(C)C4)ncc3Cl)ccc21.
What is the InChIKey of 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?
The InChIKey is LMAIOMLBVIYMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClN6O4/c1-26(2,38)11-13-35-21-10-9-19(15-22(21)36(25(35)37)14-12-27(3,4)39)32-23-20(30)16-31-24(33-23)34-17-28(5,6)40-29(7,8)18-34/h9-10,15-16,38-39H,11-14,17-18H2,1-8H3,(H,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 575.15 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135386588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).