[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone

C29H31FN6O2 — CID 53353372

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone (PubChem CID 53353372) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone
• PubChem CID: 53353372
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCCC4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C29H31FN6O2/c1-2-24-22(9-6-19-7-11-27(31)32-17-19)28(34-18-33-24)20-8-10-21(23(30)16-20)29(38)36-14-12-35(13-15-36)25-4-3-5-26(25)37/h7-8,10-11,16-18,25-26,37H,2-5,12-15H2,1H3,(H2,31,32)
• InChIKey: HBUWXCRVXVUSIE-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone (CID 53353372) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCCC4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone?

The InChIKey is HBUWXCRVXVUSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-2-24-22(9-6-19-7-11-27(31)32-17-19)28(34-18-33-24)20-8-10-21(23(30)16-20)29(38)36-14-12-35(13-15-36)25-4-3-5-26(25)37/h7-8,10-11,16-18,25-26,37H,2-5,12-15H2,1H3,(H2,31,32).

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone has a molecular weight of 514.61 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53353372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).