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

C22H22F2N8O — CID 118700833

About 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]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]azetidin-3-ol (PubChem CID 118700833) has the molecular formula C22H22F2N8O and a molecular weight of 452.47 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]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]azetidin-3-ol
• PubChem CID: 118700833
• Molecular Formula: C22H22F2N8O
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.19
• IUPAC Name: 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]azetidin-3-ol
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ncc(N5CC(O)C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C22H22F2N8O/c1-11(2)32-12(3)28-20-16(23)4-13(5-18(20)32)19-17(24)8-27-22(29-19)30-21-25-6-14(7-26-21)31-9-15(33)10-31/h4-8,11,15,33H,9-10H2,1-3H3,(H,25,26,27,29,30)
• InChIKey: FAXJKYBMKFLUIB-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	3.38
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]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]azetidin-3-ol (CID 118700833) is 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]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]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]azetidin-3-ol is Cc1nc2c(F)cc(-c3nc(Nc4ncc(N5CC(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]azetidin-3-ol?

The InChIKey is FAXJKYBMKFLUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O/c1-11(2)32-12(3)28-20-16(23)4-13(5-18(20)32)19-17(24)8-27-22(29-19)30-21-25-6-14(7-26-21)31-9-15(33)10-31/h4-8,11,15,33H,9-10H2,1-3H3,(H,25,26,27,29,30).

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]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]azetidin-3-ol has a molecular weight of 452.47 g/mol, XLogP of 3.38, 5 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]azetidin-3-ol is sourced from PubChem (CID 118700833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).