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

C26H28F2N8O3S2 — CID 167425801

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

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[4-(difluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167425801) has the molecular formula C26H28F2N8O3S2 and a molecular weight of 602.69 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[4-(difluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[4-(difluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 167425801
• Molecular Formula: C26H28F2N8O3S2
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.17
• IUPAC Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[4-(difluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• SMILES: CC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2nc(C(F)F)cs2)CC1
• InChI: InChI=1S/C26H28F2N8O3S2/c1-26(37)7-4-16(5-8-26)32-19-10-22(30-12-18(19)25-33-20(14-40-25)23(27)28)34-21-6-9-29-24(35-21)15-11-31-36(13-15)41(38,39)17-2-3-17/h6,9-14,16-17,23,37H,2-5,7-8H2,1H3,(H2,29,30,32,34,35)
• InChIKey: KDWIQIMLBHDXPF-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 147.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	4.99
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-[4-(difluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[4-(difluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167425801) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[4-(difluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

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

The canonical SMILES for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[4-(difluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2nc(C(F)F)cs2)CC1.

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

The InChIKey is KDWIQIMLBHDXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O3S2/c1-26(37)7-4-16(5-8-26)32-19-10-22(30-12-18(19)25-33-20(14-40-25)23(27)28)34-21-6-9-29-24(35-21)15-11-31-36(13-15)41(38,39)17-2-3-17/h6,9-14,16-17,23,37H,2-5,7-8H2,1H3,(H2,29,30,32,34,35).

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

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[4-(difluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 602.69 g/mol, XLogP of 4.99, 9 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-[4-(difluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167425801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).