[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

C29H32N6O3S — CID 58072646

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (PubChem CID 58072646) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
• PubChem CID: 58072646
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C29H32N6O3S/c1-3-26-25(7-4-21-5-9-27(30)31-17-21)28(33-19-32-26)22-6-8-24(20(2)16-22)29(36)35-13-11-34(12-14-35)23-10-15-39(37,38)18-23/h5-6,8-9,16-17,19,23H,3,10-15,18H2,1-2H3,(H2,30,31)
• InChIKey: QXOKIFGIUZOQBL-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 122.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	2.34
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-methylphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (CID 58072646) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.

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

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1.

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

The InChIKey is QXOKIFGIUZOQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-3-26-25(7-4-21-5-9-27(30)31-17-21)28(33-19-32-26)22-6-8-24(20(2)16-22)29(36)35-13-11-34(12-14-35)23-10-15-39(37,38)18-23/h5-6,8-9,16-17,19,23H,3,10-15,18H2,1-2H3,(H2,30,31).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone has a molecular weight of 544.68 g/mol, XLogP of 2.34, 4 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-methylphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 58072646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).