4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol

C25H25F3N8O3S2 — CID 167426100

About 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 167426100) has the molecular formula C25H25F3N8O3S2 and a molecular weight of 606.66 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol
• PubChem CID: 167426100
• Molecular Formula: C25H25F3N8O3S2
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.14
• IUPAC Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol
• SMILES: O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(O)CC4)c(-c4csc(C(F)(F)F)n4)cn3)n2)cn1
• InChI: InChI=1S/C25H25F3N8O3S2/c26-25(27,28)24-33-20(13-40-24)18-11-30-22(9-19(18)32-15-1-3-16(37)4-2-15)34-21-7-8-29-23(35-21)14-10-31-36(12-14)41(38,39)17-5-6-17/h7-13,15-17,37H,1-6H2,(H2,29,30,32,34,35)
• InChIKey: UVGIQWLREFWAFU-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 147.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol (CID 167426100) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(O)CC4)c(-c4csc(C(F)(F)F)n4)cn3)n2)cn1.

What is the InChIKey of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol?

The InChIKey is UVGIQWLREFWAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O3S2/c26-25(27,28)24-33-20(13-40-24)18-11-30-22(9-19(18)32-15-1-3-16(37)4-2-15)34-21-7-8-29-23(35-21)14-10-31-36(12-14)41(38,39)17-5-6-17/h7-13,15-17,37H,1-6H2,(H2,29,30,32,34,35).

What are the key properties of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol?

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 606.66 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167426100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).