1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H26FN9O2 — CID 167247496

About 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167247496) has the molecular formula C26H26FN9O2 and a molecular weight of 515.55 g/mol. Its IUPAC name is 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167247496
• Molecular Formula: C26H26FN9O2
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.22
• IUPAC Name: 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)CC1
• InChI: InChI=1S/C26H26FN9O2/c1-4-23(37)35-9-11-36(12-10-35)24-20(15-29-25(33-24)32-19-14-30-34(3)16-19)18-5-6-22(21(27)13-18)38-26-28-8-7-17(2)31-26/h4-8,13-16H,1,9-12H2,2-3H3,(H,29,32,33)
• InChIKey: SFOXWLAWOAVGQR-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167247496) is 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)CC1.

What is the InChIKey of 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is SFOXWLAWOAVGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN9O2/c1-4-23(37)35-9-11-36(12-10-35)24-20(15-29-25(33-24)32-19-14-30-34(3)16-19)18-5-6-22(21(27)13-18)38-26-28-8-7-17(2)31-26/h4-8,13-16H,1,9-12H2,2-3H3,(H,29,32,33).

What are the key properties of 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 515.55 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167247496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).