1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol

C23H24F2N8O — CID 118700824

About 1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol

1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol (PubChem CID 118700824) has the molecular formula C23H24F2N8O and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol.

Molecular Properties

• Compound Name: 1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol
• PubChem CID: 118700824
• Molecular Formula: C23H24F2N8O
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.20
• IUPAC Name: 1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ncc(CN5CC(O)C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C23H24F2N8O/c1-12(2)33-13(3)29-21-17(24)4-15(5-19(21)33)20-18(25)8-28-23(30-20)31-22-26-6-14(7-27-22)9-32-10-16(34)11-32/h4-8,12,16,34H,9-11H2,1-3H3,(H,26,27,28,30,31)
• InChIKey: BCMLJDZAKXCVLW-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol?

The IUPAC name of 1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol (CID 118700824) is 1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol.

What is the SMILES notation for 1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol?

The canonical SMILES for 1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol is Cc1nc2c(F)cc(-c3nc(Nc4ncc(CN5CC(O)C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol?

The InChIKey is BCMLJDZAKXCVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N8O/c1-12(2)33-13(3)29-21-17(24)4-15(5-19(21)33)20-18(25)8-28-23(30-20)31-22-26-6-14(7-27-22)9-32-10-16(34)11-32/h4-8,12,16,34H,9-11H2,1-3H3,(H,26,27,28,30,31).

What are the key properties of 1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol?

1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol has a molecular weight of 466.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 118700824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).