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

C28H28FN5O4 — CID 155677601

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

3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one (PubChem CID 155677601) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one.

Molecular Properties

• Compound Name: 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one
• PubChem CID: 155677601
• Molecular Formula: C28H28FN5O4
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.21
• IUPAC Name: 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one
• SMILES: CCN1CCN(c2c(C(C)=O)c(=O)oc3cc(Nc4nccc(-c5ccc(F)cc5OC)n4)ccc23)CC1
• InChI: InChI=1S/C28H28FN5O4/c1-4-33-11-13-34(14-12-33)26-21-8-6-19(16-24(21)38-27(36)25(26)17(2)35)31-28-30-10-9-22(32-28)20-7-5-18(29)15-23(20)37-3/h5-10,15-16H,4,11-14H2,1-3H3,(H,30,31,32)
• InChIKey: GBLAKTIMBSDZRA-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	4.49
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-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one?

The IUPAC name of 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one (CID 155677601) is 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[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-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one?

The canonical SMILES for 3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one is CCN1CCN(c2c(C(C)=O)c(=O)oc3cc(Nc4nccc(-c5ccc(F)cc5OC)n4)ccc23)CC1.

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

The InChIKey is GBLAKTIMBSDZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-4-33-11-13-34(14-12-33)26-21-8-6-19(16-24(21)38-27(36)25(26)17(2)35)31-28-30-10-9-22(32-28)20-7-5-18(29)15-23(20)37-3/h5-10,15-16H,4,11-14H2,1-3H3,(H,30,31,32).

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

3-acetyl-4-(4-ethylpiperazin-1-yl)-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one has a molecular weight of 517.56 g/mol, XLogP of 4.49, 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-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one is sourced from PubChem (CID 155677601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).