1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol

C24H27F3N4O3S — CID 67433019

About 1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol

1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol (PubChem CID 67433019) has the molecular formula C24H27F3N4O3S and a molecular weight of 508.57 g/mol. Its IUPAC name is 1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol.

Molecular Properties

• Compound Name: 1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol
• PubChem CID: 67433019
• Molecular Formula: C24H27F3N4O3S
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.18
• IUPAC Name: 1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol
• SMILES: Cc1cc(Nc2nccc(OC3CCC(C)(O)CC3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
• InChI: InChI=1S/C24H27F3N4O3S/c1-14-10-15(18-13-29-20(35-18)23(3,33)24(25,26)27)12-16(11-14)30-21-28-9-6-19(31-21)34-17-4-7-22(2,32)8-5-17/h6,9-13,17,32-33H,4-5,7-8H2,1-3H3,(H,28,30,31)
• InChIKey: GMRBAKDGLOOYKY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 100.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol?

The IUPAC name of 1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol (CID 67433019) is 1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol.

What is the SMILES notation for 1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol?

The canonical SMILES for 1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol is Cc1cc(Nc2nccc(OC3CCC(C)(O)CC3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1.

What is the InChIKey of 1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol?

The InChIKey is GMRBAKDGLOOYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3S/c1-14-10-15(18-13-29-20(35-18)23(3,33)24(25,26)27)12-16(11-14)30-21-28-9-6-19(31-21)34-17-4-7-22(2,32)8-5-17/h6,9-13,17,32-33H,4-5,7-8H2,1-3H3,(H,28,30,31).

What are the key properties of 1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol?

1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol has a molecular weight of 508.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol is sourced from PubChem (CID 67433019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).