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

C33H41FN10O4S — CID 167426236

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

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167426236) has the molecular formula C33H41FN10O4S and a molecular weight of 692.82 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]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-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 167426236
• Molecular Formula: C33H41FN10O4S
• Molecular Weight: 692.82 g/mol
• Exact Mass: 692.30
• IUPAC Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• SMILES: CN1CCC(F)(COc2cnc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCC(C)(O)CC3)cn2)CC1
• InChI: InChI=1S/C33H41FN10O4S/c1-32(45)8-5-23(6-9-32)40-26-15-29(41-28-7-12-35-31(42-28)22-16-39-44(20-22)49(46,47)24-3-4-24)37-17-25(26)27-18-38-30(19-36-27)48-21-33(34)10-13-43(2)14-11-33/h7,12,15-20,23-24,45H,3-6,8-11,13-14,21H2,1-2H3,(H2,35,37,40,41,42)
• InChIKey: OAQWUBMQDPALLB-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 173.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.82
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]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-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167426236) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]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-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]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-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CN1CCC(F)(COc2cnc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCC(C)(O)CC3)cn2)CC1.

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

The InChIKey is OAQWUBMQDPALLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN10O4S/c1-32(45)8-5-23(6-9-32)40-26-15-29(41-28-7-12-35-31(42-28)22-16-39-44(20-22)49(46,47)24-3-4-24)37-17-25(26)27-18-38-30(19-36-27)48-21-33(34)10-13-43(2)14-11-33/h7,12,15-20,23-24,45H,3-6,8-11,13-14,21H2,1-2H3,(H2,35,37,40,41,42).

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

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 692.82 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 14 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-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167426236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).