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

C23H29ClF2N6O2 — CID 135386845

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

5-[[5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386845) has the molecular formula C23H29ClF2N6O2 and a molecular weight of 494.97 g/mol. Its IUPAC name is 5-[[5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[[5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
• PubChem CID: 135386845
• Molecular Formula: C23H29ClF2N6O2
• Molecular Weight: 494.97 g/mol
• Exact Mass: 494.20
• IUPAC Name: 5-[[5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
• SMILES: CC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)CCC1(F)F
• InChI: InChI=1S/C23H29ClF2N6O2/c1-14-13-31(9-8-23(14,25)26)20-27-12-16(24)19(29-20)28-15-5-6-17-18(11-15)32(21(33)30(17)4)10-7-22(2,3)34/h5-6,11-12,14,34H,7-10,13H2,1-4H3,(H,27,28,29)
• InChIKey: MOBUBSZJEOKULO-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 88.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.97
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?

The IUPAC name of 5-[[5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386845) is 5-[[5-chloro-2-(4,4-difluoro-3-methylpiperidin-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-(4,4-difluoro-3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?

The canonical SMILES for 5-[[5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is CC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)CCC1(F)F.

What is the InChIKey of 5-[[5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?

The InChIKey is MOBUBSZJEOKULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF2N6O2/c1-14-13-31(9-8-23(14,25)26)20-27-12-16(24)19(29-20)28-15-5-6-17-18(11-15)32(21(33)30(17)4)10-7-22(2,3)34/h5-6,11-12,14,34H,7-10,13H2,1-4H3,(H,27,28,29).

What are the key properties of 5-[[5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?

5-[[5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 494.97 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).