4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C33H40FN9O4S — CID 171572499

About 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171572499) has the molecular formula C33H40FN9O4S and a molecular weight of 677.81 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 171572499
• Molecular Formula: C33H40FN9O4S
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.29
• IUPAC Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• SMILES: CN1CCC(Oc2ccc(-c3cnc(Nc4nc(-c5cnn(S(=O)(=O)C6CC6)c5)ncc4F)cc3NC3CCC(C)(O)CC3)nc2)CC1
• InChI: InChI=1S/C33H40FN9O4S/c1-33(44)11-7-22(8-12-33)39-29-15-30(36-18-26(29)28-6-3-24(17-35-28)47-23-9-13-42(2)14-10-23)40-32-27(34)19-37-31(41-32)21-16-38-43(20-21)48(45,46)25-4-5-25/h3,6,15-20,22-23,25,44H,4-5,7-14H2,1-2H3,(H2,36,37,39,40,41)
• InChIKey: DHISJVLYUKBLFM-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 160.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	4.60
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)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 171572499) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

What is the SMILES notation for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The canonical SMILES for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CN1CCC(Oc2ccc(-c3cnc(Nc4nc(-c5cnn(S(=O)(=O)C6CC6)c5)ncc4F)cc3NC3CCC(C)(O)CC3)nc2)CC1.

What is the InChIKey of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The InChIKey is DHISJVLYUKBLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN9O4S/c1-33(44)11-7-22(8-12-33)39-29-15-30(36-18-26(29)28-6-3-24(17-35-28)47-23-9-13-42(2)14-10-23)40-32-27(34)19-37-31(41-32)21-16-38-43(20-21)48(45,46)25-4-5-25/h3,6,15-20,22-23,25,44H,4-5,7-14H2,1-2H3,(H2,36,37,39,40,41).

What are the key properties of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 677.81 g/mol, XLogP of 4.60, 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)-5-fluoropyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171572499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).