[3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol

C20H23ClFN5O2 — CID 171660721

About [3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol

[3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol (PubChem CID 171660721) has the molecular formula C20H23ClFN5O2 and a molecular weight of 419.89 g/mol. Its IUPAC name is [3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol.

Molecular Properties

• Compound Name: [3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol
• PubChem CID: 171660721
• Molecular Formula: C20H23ClFN5O2
• Molecular Weight: 419.89 g/mol
• Exact Mass: 419.15
• IUPAC Name: [3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol
• SMILES: Cc1nc2c(F)cc(-c3nc(NCC4(CO)COC4)ncc3Cl)cc2n1C(C)C
• InChI: InChI=1S/C20H23ClFN5O2/c1-11(2)27-12(3)25-18-15(22)4-13(5-16(18)27)17-14(21)6-23-19(26-17)24-7-20(8-28)9-29-10-20/h4-6,11,28H,7-10H2,1-3H3,(H,23,24,26)
• InChIKey: KPJVANDJOWYWCY-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 85.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.89
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol (CID 171660721) is [3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol.

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

The canonical SMILES for [3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol is Cc1nc2c(F)cc(-c3nc(NCC4(CO)COC4)ncc3Cl)cc2n1C(C)C.

What is the InChIKey of [3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol?

The InChIKey is KPJVANDJOWYWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O2/c1-11(2)27-12(3)25-18-15(22)4-13(5-16(18)27)17-14(21)6-23-19(26-17)24-7-20(8-28)9-29-10-20/h4-6,11,28H,7-10H2,1-3H3,(H,23,24,26).

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

[3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol has a molecular weight of 419.89 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 171660721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).