3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one

C28H27F2N5O4 — CID 162662953

About 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one

3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one (PubChem CID 162662953) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one.

Molecular Properties

• Compound Name: 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one
• PubChem CID: 162662953
• Molecular Formula: C28H27F2N5O4
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.20
• IUPAC Name: 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one
• SMILES: CCN1CCN(c2c(C(C)=O)c(=O)oc3cc(Nc4ncc(F)c(-c5ccc(F)cc5OC)n4)ccc23)CC1
• InChI: InChI=1S/C28H27F2N5O4/c1-4-34-9-11-35(12-10-34)26-20-8-6-18(14-23(20)39-27(37)24(26)16(2)36)32-28-31-15-21(30)25(33-28)19-7-5-17(29)13-22(19)38-3/h5-8,13-15H,4,9-12H2,1-3H3,(H,31,32,33)
• InChIKey: FENPXPBUKNHHHM-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one?

The IUPAC name of 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one (CID 162662953) is 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one.

What is the SMILES notation for 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one?

The canonical SMILES for 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one is CCN1CCN(c2c(C(C)=O)c(=O)oc3cc(Nc4ncc(F)c(-c5ccc(F)cc5OC)n4)ccc23)CC1.

What is the InChIKey of 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one?

The InChIKey is FENPXPBUKNHHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O4/c1-4-34-9-11-35(12-10-34)26-20-8-6-18(14-23(20)39-27(37)24(26)16(2)36)32-28-31-15-21(30)25(33-28)19-7-5-17(29)13-22(19)38-3/h5-8,13-15H,4,9-12H2,1-3H3,(H,31,32,33).

What are the key properties of 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one?

3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one has a molecular weight of 535.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one is sourced from PubChem (CID 162662953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).