4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C33H41FN10O4S — CID 167426263

About 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167426263) 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-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 167426263
• 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-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• SMILES: CC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccc(OC3CCN(CCF)CC3)nn2)CC1
• InChI: InChI=1S/C33H41FN10O4S/c1-33(45)11-6-23(7-12-33)38-28-18-30(39-29-8-14-35-32(40-29)22-19-37-44(21-22)49(46,47)25-2-3-25)36-20-26(28)27-4-5-31(42-41-27)48-24-9-15-43(16-10-24)17-13-34/h4-5,8,14,18-21,23-25,45H,2-3,6-7,9-13,15-17H2,1H3,(H2,35,36,38,39,40)
• InChIKey: VIUZYUXXVNUBNS-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 173.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• 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-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167426263) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-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-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The canonical SMILES for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccc(OC3CCN(CCF)CC3)nn2)CC1.

What is the InChIKey of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The InChIKey is VIUZYUXXVNUBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN10O4S/c1-33(45)11-6-23(7-12-33)38-28-18-30(39-29-8-14-35-32(40-29)22-19-37-44(21-22)49(46,47)25-2-3-25)36-20-26(28)27-4-5-31(42-41-27)48-24-9-15-43(16-10-24)17-13-34/h4-5,8,14,18-21,23-25,45H,2-3,6-7,9-13,15-17H2,1H3,(H2,35,36,38,39,40).

What are the key properties of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 692.82 g/mol, XLogP of 4.19, 12 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-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167426263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).