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

C24H33FN6O3S — CID 175594437

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

4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 175594437) has the molecular formula C24H33FN6O3S and a molecular weight of 504.63 g/mol. Its IUPAC name is 4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

• Compound Name: 4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
• PubChem CID: 175594437
• Molecular Formula: C24H33FN6O3S
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.23
• IUPAC Name: 4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
• SMILES: Cc1nc2c(F)cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4O)ncc3C(C)C)cc2n1C(C)C
• InChI: InChI=1S/C24H33FN6O3S/c1-13(2)17-11-26-24(28-19-7-8-30(12-21(19)32)35(6,33)34)29-22(17)16-9-18(25)23-20(10-16)31(14(3)4)15(5)27-23/h9-11,13-14,19,21,32H,7-8,12H2,1-6H3,(H,26,28,29)
• InChIKey: YAKKUYGQRYRNKW-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 113.24 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	504.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 175594437) is 4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

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

The canonical SMILES for 4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is Cc1nc2c(F)cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4O)ncc3C(C)C)cc2n1C(C)C.

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

The InChIKey is YAKKUYGQRYRNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O3S/c1-13(2)17-11-26-24(28-19-7-8-30(12-21(19)32)35(6,33)34)29-22(17)16-9-18(25)23-20(10-16)31(14(3)4)15(5)27-23/h9-11,13-14,19,21,32H,7-8,12H2,1-6H3,(H,26,28,29).

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

4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 504.63 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 175594437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).