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

C29H30F2N6O2 — CID 53353954

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (PubChem CID 53353954) has the molecular formula C29H30F2N6O2 and a molecular weight of 532.60 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-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-(oxan-4-yl)piperazin-1-yl]methanone
• PubChem CID: 53353954
• Molecular Formula: C29H30F2N6O2
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C29H30F2N6O2/c1-2-25-22(5-3-19-4-6-26(32)33-17-19)28(35-18-34-25)20-15-23(30)27(24(31)16-20)29(38)37-11-9-36(10-12-37)21-7-13-39-14-8-21/h4,6,15-18,21H,2,7-14H2,1H3,(H2,32,33)
• InChIKey: INVXZIIHCKLVCZ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.30
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-(oxan-4-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-(oxan-4-yl)piperazin-1-yl]methanone (CID 53353954) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-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-(oxan-4-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-(oxan-4-yl)piperazin-1-yl]methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCOCC4)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-(oxan-4-yl)piperazin-1-yl]methanone?

The InChIKey is INVXZIIHCKLVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c1-2-25-22(5-3-19-4-6-26(32)33-17-19)28(35-18-34-25)20-15-23(30)27(24(31)16-20)29(38)37-11-9-36(10-12-37)21-7-13-39-14-8-21/h4,6,15-18,21H,2,7-14H2,1H3,(H2,32,33).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone has a molecular weight of 532.60 g/mol, XLogP of 3.30, 4 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-(oxan-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53353954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).