4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol

C31H28N8O — CID 140928182

About 4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 140928182) has the molecular formula C31H28N8O and a molecular weight of 528.62 g/mol. Its IUPAC name is 4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol
• PubChem CID: 140928182
• Molecular Formula: C31H28N8O
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.24
• IUPAC Name: 4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol
• SMILES: OC1CCC(Nc2nc(Nc3ccc(C#Cc4cc(-c5ccn[nH]5)ccn4)cc3)ncc2-c2ccccn2)CC1
• InChI: InChI=1S/C31H28N8O/c40-26-12-10-23(11-13-26)36-30-27(29-3-1-2-16-33-29)20-34-31(38-30)37-24-7-4-21(5-8-24)6-9-25-19-22(14-17-32-25)28-15-18-35-39-28/h1-5,7-8,14-20,23,26,40H,10-13H2,(H,35,39)(H2,34,36,37,38)
• InChIKey: RYLRFOFJLWQCBG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 124.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol (CID 140928182) is 4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3ccc(C#Cc4cc(-c5ccn[nH]5)ccn4)cc3)ncc2-c2ccccn2)CC1.

What is the InChIKey of 4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol?

The InChIKey is RYLRFOFJLWQCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O/c40-26-12-10-23(11-13-26)36-30-27(29-3-1-2-16-33-29)20-34-31(38-30)37-24-7-4-21(5-8-24)6-9-25-19-22(14-17-32-25)28-15-18-35-39-28/h1-5,7-8,14-20,23,26,40H,10-13H2,(H,35,39)(H2,34,36,37,38).

What are the key properties of 4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol?

4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 528.62 g/mol, XLogP of 5.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 140928182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).