4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(difluoromethoxy)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C27H29F2N9O4S — CID 167426295

About 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(difluoromethoxy)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(difluoromethoxy)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167426295) has the molecular formula C27H29F2N9O4S and a molecular weight of 613.65 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(difluoromethoxy)pyrazin-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-[5-(difluoromethoxy)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 167426295
• Molecular Formula: C27H29F2N9O4S
• Molecular Weight: 613.65 g/mol
• Exact Mass: 613.20
• IUPAC Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(difluoromethoxy)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• SMILES: CC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cnc(OC(F)F)cn2)CC1
• InChI: InChI=1S/C27H29F2N9O4S/c1-27(39)7-4-17(5-8-27)35-20-10-23(32-12-19(20)21-13-33-24(14-31-21)42-26(28)29)36-22-6-9-30-25(37-22)16-11-34-38(15-16)43(40,41)18-2-3-18/h6,9-15,17-18,26,39H,2-5,7-8H2,1H3,(H2,30,32,35,36,37)
• InChIKey: OXHDPDSGWCLIQC-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 169.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.65
LogP ≤ 5	3.98
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-[5-(difluoromethoxy)pyrazin-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-[5-(difluoromethoxy)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167426295) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(difluoromethoxy)pyrazin-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-[5-(difluoromethoxy)pyrazin-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-[5-(difluoromethoxy)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cnc(OC(F)F)cn2)CC1.

What is the InChIKey of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(difluoromethoxy)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The InChIKey is OXHDPDSGWCLIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N9O4S/c1-27(39)7-4-17(5-8-27)35-20-10-23(32-12-19(20)21-13-33-24(14-31-21)42-26(28)29)36-22-6-9-30-25(37-22)16-11-34-38(15-16)43(40,41)18-2-3-18/h6,9-15,17-18,26,39H,2-5,7-8H2,1H3,(H2,30,32,35,36,37).

What are the key properties of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(difluoromethoxy)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(difluoromethoxy)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 613.65 g/mol, XLogP of 3.98, 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-[5-(difluoromethoxy)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167426295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).