5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C22H26ClN7O2 — CID 135386185

IUPAC5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCc1cc(-c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)n(C)n1
InChIInChI=1S/C22H26ClN7O2/c1-13-10-18(29(5)27-13)20-24-12-15(23)19(26-20)25-14-6-7-16-17(11-14)30(21(31)28(16)4)9-8-22(2,3)32/h6-7,10-12,32H,8-9H2,1-5H3,(H,24,25,26)
InChIKeyOUODUUXYYJVKLF-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.40
Rot. Bonds6

About 5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386185) has the molecular formula C22H26ClN7O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386185
Molecular FormulaC22H26ClN7O2
Molecular Weight455.95 g/mol
Exact Mass455.18
IUPAC Name5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCc1cc(-c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)n(C)n1
InChIInChI=1S/C22H26ClN7O2/c1-13-10-18(29(5)27-13)20-24-12-15(23)19(26-20)25-14-6-7-16-17(11-14)30(21(31)28(16)4)9-8-22(2,3)32/h6-7,10-12,32H,8-9H2,1-5H3,(H,24,25,26)
InChIKeyOUODUUXYYJVKLF-UHFFFAOYSA-N
XLogP3.40
TPSA102.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
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
5-[[5-Chloro-2-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386838
5-[(5-Chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386844

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386185) is 5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is Cc1cc(-c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)n(C)n1.
What is the InChIKey of 5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is OUODUUXYYJVKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c1-13-10-18(29(5)27-13)20-24-12-15(23)19(26-20)25-14-6-7-16-17(11-14)30(21(31)28(16)4)9-8-22(2,3)32/h6-7,10-12,32H,8-9H2,1-5H3,(H,24,25,26).
What are the key properties of 5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 455.95 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).