2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol

C21H26F3N7O3S2 — CID 171468962

About 2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol

2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol (PubChem CID 171468962) has the molecular formula C21H26F3N7O3S2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol
• PubChem CID: 171468962
• Molecular Formula: C21H26F3N7O3S2
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.15
• IUPAC Name: 2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol
• SMILES: Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4ncc(CC(C)(C)O)s4)n3)CC2)c1
• InChI: InChI=1S/C21H26F3N7O3S2/c1-20(2,32)8-14-9-25-18(35-14)17-15(21(22,23)24)10-26-19(29-17)28-13-4-6-31(7-5-13)36(33,34)16-11-30(3)12-27-16/h9-13,32H,4-8H2,1-3H3,(H,26,28,29)
• InChIKey: CBSMXEHBATWODP-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 126.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol?

The IUPAC name of 2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol (CID 171468962) is 2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol.

What is the SMILES notation for 2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol?

The canonical SMILES for 2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol is Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4ncc(CC(C)(C)O)s4)n3)CC2)c1.

What is the InChIKey of 2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol?

The InChIKey is CBSMXEHBATWODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O3S2/c1-20(2,32)8-14-9-25-18(35-14)17-15(21(22,23)24)10-26-19(29-17)28-13-4-6-31(7-5-13)36(33,34)16-11-30(3)12-27-16/h9-13,32H,4-8H2,1-3H3,(H,26,28,29).

What are the key properties of 2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol?

2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol has a molecular weight of 545.61 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol is sourced from PubChem (CID 171468962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).