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

C25H33ClF2N6O3 — CID 150095221

IUPAC5-[[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
SMILESCC(C)(O)CCn1c(=O)n(CC(C)(C)O)c2ccc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)cc21
InChIInChI=1S/C25H33ClF2N6O3/c1-23(2,36)7-12-33-19-13-16(5-6-18(19)34(22(33)35)15-24(3,4)37)30-20-17(26)14-29-21(31-20)32-10-8-25(27,28)9-11-32/h5-6,13-14,36-37H,7-12,15H2,1-4H3,(H,29,30,31)
InChIKeyDUBMGCIVQQIBHK-UHFFFAOYSA-N
MW539.03 g/mol
LogP4.16
Rot. Bonds8

About 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

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 (PubChem CID 150095221) has the molecular formula C25H33ClF2N6O3 and a molecular weight of 539.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID150095221
Molecular FormulaC25H33ClF2N6O3
Molecular Weight539.03 g/mol
Exact Mass538.23
IUPAC Name5-[[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
SMILESCC(C)(O)CCn1c(=O)n(CC(C)(C)O)c2ccc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)cc21
InChIInChI=1S/C25H33ClF2N6O3/c1-23(2,36)7-12-33-19-13-16(5-6-18(19)34(22(33)35)15-24(3,4)37)30-20-17(26)14-29-21(31-20)32-10-8-25(27,28)9-11-32/h5-6,13-14,36-37H,7-12,15H2,1-4H3,(H,29,30,31)
InChIKeyDUBMGCIVQQIBHK-UHFFFAOYSA-N
XLogP4.16
TPSA108.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-(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
5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
CID 135387002
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-(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
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
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
6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one
CID 162472418
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
3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide
CID 170736722
5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386185

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)CCn1c(=O)n(CC(C)(C)O)c2ccc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)cc21.
What is the InChIKey of 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?
The InChIKey is DUBMGCIVQQIBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF2N6O3/c1-23(2,36)7-12-33-19-13-16(5-6-18(19)34(22(33)35)15-24(3,4)37)30-20-17(26)14-29-21(31-20)32-10-8-25(27,28)9-11-32/h5-6,13-14,36-37H,7-12,15H2,1-4H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 539.03 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150095221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).