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

C27H27F3N6O2 — CID 58072572

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 58072572) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
• PubChem CID: 58072572
• Molecular Formula: C27H27F3N6O2
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.21
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C27H27F3N6O2/c1-3-22-20(7-4-18-5-9-24(31)32-15-18)25(34-17-33-22)19-6-8-21(23(14-19)38-2)26(37)36-12-10-35(11-13-36)16-27(28,29)30/h5-6,8-9,14-15,17H,3,10-13,16H2,1-2H3,(H2,31,32)
• InChIKey: JZODXFVKLGMGKU-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
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-methoxyphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 58072572) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)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-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?

The InChIKey is JZODXFVKLGMGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-3-22-20(7-4-18-5-9-24(31)32-15-18)25(34-17-33-22)19-6-8-21(23(14-19)38-2)26(37)36-12-10-35(11-13-36)16-27(28,29)30/h5-6,8-9,14-15,17H,3,10-13,16H2,1-2H3,(H2,31,32).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 524.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 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-methoxyphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58072572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).