[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol

C28H29F2N9O3S — CID 167426829

About [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol

[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (PubChem CID 167426829) has the molecular formula C28H29F2N9O3S and a molecular weight of 609.66 g/mol. Its IUPAC name is [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
• PubChem CID: 167426829
• Molecular Formula: C28H29F2N9O3S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.21
• IUPAC Name: [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
• SMILES: O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(CO)CC4)c(C#Cc4cnn(C(F)F)c4)cn3)n2)cn1
• InChI: InChI=1S/C28H29F2N9O3S/c29-28(30)38-15-19(12-33-38)1-4-20-13-32-26(11-24(20)35-22-5-2-18(17-40)3-6-22)36-25-9-10-31-27(37-25)21-14-34-39(16-21)43(41,42)23-7-8-23/h9-16,18,22-23,28,40H,2-3,5-8,17H2,(H2,31,32,35,36,37)
• InChIKey: CWEPBCCCOCAPPE-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 152.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?

The IUPAC name of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (CID 167426829) is [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.

What is the SMILES notation for [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?

The canonical SMILES for [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(CO)CC4)c(C#Cc4cnn(C(F)F)c4)cn3)n2)cn1.

What is the InChIKey of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?

The InChIKey is CWEPBCCCOCAPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N9O3S/c29-28(30)38-15-19(12-33-38)1-4-20-13-32-26(11-24(20)35-22-5-2-18(17-40)3-6-22)36-25-9-10-31-27(37-25)21-14-34-39(16-21)43(41,42)23-7-8-23/h9-16,18,22-23,28,40H,2-3,5-8,17H2,(H2,31,32,35,36,37).

What are the key properties of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?

[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol has a molecular weight of 609.66 g/mol, XLogP of 3.77, 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-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is sourced from PubChem (CID 167426829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).