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

C27H25F2N5O4 — CID 162668085

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

3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one (PubChem CID 162668085) has the molecular formula C27H25F2N5O4 and a molecular weight of 521.52 g/mol. Its IUPAC name is 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one.

Molecular Properties

• Compound Name: 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one
• PubChem CID: 162668085
• Molecular Formula: C27H25F2N5O4
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.19
• IUPAC Name: 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one
• SMILES: COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCN(C)CC4)c(C(C)=O)c(=O)oc3c2)ncc1F
• InChI: InChI=1S/C27H25F2N5O4/c1-15(35)23-25(34-10-8-33(2)9-11-34)19-7-5-17(13-22(19)38-26(23)36)31-27-30-14-20(29)24(32-27)18-6-4-16(28)12-21(18)37-3/h4-7,12-14H,8-11H2,1-3H3,(H,30,31,32)
• InChIKey: LHXPKQBNRWZDLD-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	4.23
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-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one?

The IUPAC name of 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one (CID 162668085) is 3-acetyl-7-[[5-fluoro-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-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one?

The canonical SMILES for 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one is COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCN(C)CC4)c(C(C)=O)c(=O)oc3c2)ncc1F.

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

The InChIKey is LHXPKQBNRWZDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O4/c1-15(35)23-25(34-10-8-33(2)9-11-34)19-7-5-17(13-22(19)38-26(23)36)31-27-30-14-20(29)24(32-27)18-6-4-16(28)12-21(18)37-3/h4-7,12-14H,8-11H2,1-3H3,(H,30,31,32).

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

3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one has a molecular weight of 521.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one is sourced from PubChem (CID 162668085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).