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

C34H42FN9O4S — CID 171572524

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

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[1-(2-fluoroethyl)piperidin-4-yl]oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171572524) has the molecular formula C34H42FN9O4S and a molecular weight of 691.83 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[1-(2-fluoroethyl)piperidin-4-yl]oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[1-(2-fluoroethyl)piperidin-4-yl]oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 171572524
• Molecular Formula: C34H42FN9O4S
• Molecular Weight: 691.83 g/mol
• Exact Mass: 691.31
• IUPAC Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[1-(2-fluoroethyl)piperidin-4-yl]oxy-2-pyridinyl]-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)cn2)CC1
• InChI: InChI=1S/C34H42FN9O4S/c1-34(45)11-6-24(7-12-34)40-30-18-32(41-31-8-14-36-33(42-31)23-19-39-44(22-23)49(46,47)27-3-4-27)38-21-28(30)29-5-2-26(20-37-29)48-25-9-15-43(16-10-25)17-13-35/h2,5,8,14,18-22,24-25,27,45H,3-4,6-7,9-13,15-17H2,1H3,(H2,36,38,40,41,42)
• InChIKey: VQKAKHRZIQZVKE-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 160.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.83
LogP ≤ 5	4.80
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-[1-(2-fluoroethyl)piperidin-4-yl]oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[1-(2-fluoroethyl)piperidin-4-yl]oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 171572524) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[1-(2-fluoroethyl)piperidin-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)pyrimidin-4-yl]amino]-5-[5-[1-(2-fluoroethyl)piperidin-4-yl]oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The canonical SMILES for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[1-(2-fluoroethyl)piperidin-4-yl]oxy-2-pyridinyl]-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)cn2)CC1.

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

The InChIKey is VQKAKHRZIQZVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN9O4S/c1-34(45)11-6-24(7-12-34)40-30-18-32(41-31-8-14-36-33(42-31)23-19-39-44(22-23)49(46,47)27-3-4-27)38-21-28(30)29-5-2-26(20-37-29)48-25-9-15-43(16-10-25)17-13-35/h2,5,8,14,18-22,24-25,27,45H,3-4,6-7,9-13,15-17H2,1H3,(H2,36,38,40,41,42).

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

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[1-(2-fluoroethyl)piperidin-4-yl]oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 691.83 g/mol, XLogP of 4.80, 12 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-[1-(2-fluoroethyl)piperidin-4-yl]oxy-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171572524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).