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

C24H29ClF2N6O2 — CID 135386175

About 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

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 (PubChem CID 135386175) has the molecular formula C24H29ClF2N6O2 and a molecular weight of 506.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135386175
• Molecular Formula: C24H29ClF2N6O2
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.20
• IUPAC Name: 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
• SMILES: Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4C5CCC4CC(F)(F)C5)ncc3Cl)ccc21
• InChI: InChI=1S/C24H29ClF2N6O2/c1-23(2,35)8-9-32-19-10-14(4-7-18(19)31(3)22(32)34)29-20-17(25)13-28-21(30-20)33-15-5-6-16(33)12-24(26,27)11-15/h4,7,10,13,15-16,35H,5-6,8-9,11-12H2,1-3H3,(H,28,29,30)
• InChIKey: JITWQTRYOPPRSH-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 88.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4C5CCC4CC(F)(F)C5)ncc3Cl)ccc21.

What is the InChIKey of 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?

The InChIKey is JITWQTRYOPPRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF2N6O2/c1-23(2,35)8-9-32-19-10-14(4-7-18(19)31(3)22(32)34)29-20-17(25)13-28-21(30-20)33-15-5-6-16(33)12-24(26,27)11-15/h4,7,10,13,15-16,35H,5-6,8-9,11-12H2,1-3H3,(H,28,29,30).

What are the key properties of 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?

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 has a molecular weight of 506.99 g/mol, XLogP of 4.45, 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-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).