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

C28H30F2N6O2 — CID 53353374

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone (PubChem CID 53353374) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone
• PubChem CID: 53353374
• Molecular Formula: C28H30F2N6O2
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.24
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)COC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C28H30F2N6O2/c1-4-24-21(7-5-19-6-8-25(31)32-15-19)27(34-17-33-24)20-13-22(29)26(23(30)14-20)28(37)36-11-9-35(10-12-36)18(2)16-38-3/h6,8,13-15,17-18H,4,9-12,16H2,1-3H3,(H2,31,32)
• InChIKey: PMYRNYKUOVLEMF-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	3.15
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]-2,6-difluorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone (CID 53353374) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone.

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

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)COC)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]-2,6-difluorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone?

The InChIKey is PMYRNYKUOVLEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-4-24-21(7-5-19-6-8-25(31)32-15-19)27(34-17-33-24)20-13-22(29)26(23(30)14-20)28(37)36-11-9-35(10-12-36)18(2)16-38-3/h6,8,13-15,17-18H,4,9-12,16H2,1-3H3,(H2,31,32).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone has a molecular weight of 520.58 g/mol, XLogP of 3.15, 6 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]-2,6-difluorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53353374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).