[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol

C31H36F2N10O3S — CID 167426425

About [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol

[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol (PubChem CID 167426425) has the molecular formula C31H36F2N10O3S and a molecular weight of 666.76 g/mol. Its IUPAC name is [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
• PubChem CID: 167426425
• Molecular Formula: C31H36F2N10O3S
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.27
• IUPAC Name: [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
• SMILES: O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(CO)CC4)c(-c4ccc(N5CCC(F)(F)CC5)nn4)cn3)n2)cn1
• InChI: InChI=1S/C31H36F2N10O3S/c32-31(33)10-13-42(14-11-31)29-8-7-25(40-41-29)24-17-35-28(15-26(24)37-22-3-1-20(19-44)2-4-22)38-27-9-12-34-30(39-27)21-16-36-43(18-21)47(45,46)23-5-6-23/h7-9,12,15-18,20,22-23,44H,1-6,10-11,13-14,19H2,(H2,34,35,37,38,39)
• InChIKey: QASOVFFRWFAVRN-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 163.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol?

The IUPAC name of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol (CID 167426425) is [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol.

What is the SMILES notation for [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol?

The canonical SMILES for [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(CO)CC4)c(-c4ccc(N5CCC(F)(F)CC5)nn4)cn3)n2)cn1.

What is the InChIKey of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol?

The InChIKey is QASOVFFRWFAVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N10O3S/c32-31(33)10-13-42(14-11-31)29-8-7-25(40-41-29)24-17-35-28(15-26(24)37-22-3-1-20(19-44)2-4-22)38-27-9-12-34-30(39-27)21-16-36-43(18-21)47(45,46)23-5-6-23/h7-9,12,15-18,20,22-23,44H,1-6,10-11,13-14,19H2,(H2,34,35,37,38,39).

What are the key properties of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol?

[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol has a molecular weight of 666.76 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol is sourced from PubChem (CID 167426425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).