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

C27H26FN5O4 — CID 155677579

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

3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one (PubChem CID 155677579) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one.

Molecular Properties

• Compound Name: 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one
• PubChem CID: 155677579
• Molecular Formula: C27H26FN5O4
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.20
• IUPAC Name: 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one
• SMILES: COc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCN(C)CC4)c(C(C)=O)c(=O)oc3c2)n1
• InChI: InChI=1S/C27H26FN5O4/c1-16(34)24-25(33-12-10-32(2)11-13-33)20-7-5-18(15-23(20)37-26(24)35)30-27-29-9-8-21(31-27)19-6-4-17(28)14-22(19)36-3/h4-9,14-15H,10-13H2,1-3H3,(H,29,30,31)
• InChIKey: XZKBHFRAGXAXSC-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.10
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-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one?

The IUPAC name of 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one (CID 155677579) is 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one.

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

The canonical SMILES for 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one is COc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCN(C)CC4)c(C(C)=O)c(=O)oc3c2)n1.

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

The InChIKey is XZKBHFRAGXAXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-16(34)24-25(33-12-10-32(2)11-13-33)20-7-5-18(15-23(20)37-26(24)35)30-27-29-9-8-21(31-27)19-6-4-17(28)14-22(19)36-3/h4-9,14-15H,10-13H2,1-3H3,(H,29,30,31).

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

3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one has a molecular weight of 503.53 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one is sourced from PubChem (CID 155677579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).