2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone

C36H38N6O2 — CID 146692444

About 2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone

2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone (PubChem CID 146692444) has the molecular formula C36H38N6O2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone
• PubChem CID: 146692444
• Molecular Formula: C36H38N6O2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.31
• IUPAC Name: 2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone
• SMILES: O=C(CC1CCCCC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(NC4CCC(O)CC4)n3)cc2)c1
• InChI: InChI=1S/C36H38N6O2/c43-31-17-15-28(16-18-31)40-35-32(33-8-4-5-20-38-33)24-39-36(42-35)41-29-12-9-25(10-13-29)11-14-30-23-27(19-21-37-30)34(44)22-26-6-2-1-3-7-26/h4-5,8-10,12-13,19-21,23-24,26,28,31,43H,1-3,6-7,15-18,22H2,(H2,39,40,41,42)
• InChIKey: QIYYKWTXDUSBFS-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 112.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
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 2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone?

The IUPAC name of 2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone (CID 146692444) is 2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone.

What is the SMILES notation for 2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone?

The canonical SMILES for 2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone is O=C(CC1CCCCC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(NC4CCC(O)CC4)n3)cc2)c1.

What is the InChIKey of 2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone?

The InChIKey is QIYYKWTXDUSBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O2/c43-31-17-15-28(16-18-31)40-35-32(33-8-4-5-20-38-33)24-39-36(42-35)41-29-12-9-25(10-13-29)11-14-30-23-27(19-21-37-30)34(44)22-26-6-2-1-3-7-26/h4-5,8-10,12-13,19-21,23-24,26,28,31,43H,1-3,6-7,15-18,22H2,(H2,39,40,41,42).

What are the key properties of 2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone?

2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone has a molecular weight of 586.74 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone is sourced from PubChem (CID 146692444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).