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

C28H32N6O3 — CID 58073031

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (PubChem CID 58073031) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
• PubChem CID: 58073031
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C28H32N6O3/c1-4-24-22(8-5-20-6-10-26(29)30-18-20)27(32-19-31-24)21-7-9-23(25(17-21)37-3)28(35)34-13-11-33(12-14-34)15-16-36-2/h6-7,9-10,17-19H,4,11-16H2,1-3H3,(H2,29,30)
• InChIKey: AGUQPSPLYMXJEI-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 106.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
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-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (CID 58073031) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.

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

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

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

The InChIKey is AGUQPSPLYMXJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-4-24-22(8-5-20-6-10-26(29)30-18-20)27(32-19-31-24)21-7-9-23(25(17-21)37-3)28(35)34-13-11-33(12-14-34)15-16-36-2/h6-7,9-10,17-19H,4,11-16H2,1-3H3,(H2,29,30).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone has a molecular weight of 500.60 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58073031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).