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

C29H30ClFN6O2 — CID 53353465

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone (PubChem CID 53353465) has the molecular formula C29H30ClFN6O2 and a molecular weight of 549.05 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-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-chloro-6-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone
• PubChem CID: 53353465
• Molecular Formula: C29H30ClFN6O2
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.21
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCCC4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C29H30ClFN6O2/c1-2-23-20(8-6-18-7-9-26(32)33-16-18)28(35-17-34-23)19-14-21(30)27(22(31)15-19)29(39)37-12-10-36(11-13-37)24-4-3-5-25(24)38/h7,9,14-17,24-25,38H,2-5,10-13H2,1H3,(H2,32,33)
• InChIKey: JVXAHOWOEKOGPU-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	3.55
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-chloro-6-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-chloro-6-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone (CID 53353465) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-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-chloro-6-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-chloro-6-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCCC4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.

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

The InChIKey is JVXAHOWOEKOGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O2/c1-2-23-20(8-6-18-7-9-26(32)33-16-18)28(35-17-34-23)19-14-21(30)27(22(31)15-19)29(39)37-12-10-36(11-13-37)24-4-3-5-25(24)38/h7,9,14-17,24-25,38H,2-5,10-13H2,1H3,(H2,32,33).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone has a molecular weight of 549.05 g/mol, XLogP of 3.55, 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-chloro-6-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53353465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).