4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile

C25H28FN7O — CID 122520626

About 4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile

4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile (PubChem CID 122520626) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile
• PubChem CID: 122520626
• Molecular Formula: C25H28FN7O
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.23
• IUPAC Name: 4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile
• SMILES: C=C/C=C(\C(N)c1ncnc(Oc2ccc3c(cc(C)n3C)c2F)c1C#N)N1CCN(C)CC1
• InChI: InChI=1S/C25H28FN7O/c1-5-6-20(33-11-9-31(3)10-12-33)23(28)24-18(14-27)25(30-15-29-24)34-21-8-7-19-17(22(21)26)13-16(2)32(19)4/h5-8,13,15,23H,1,9-12,28H2,2-4H3/b20-6+
• InChIKey: FWUFXMBBDSOCSN-CGOBSMCZSA-N
• XLogP: 3.40
• TPSA: 96.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile?

The IUPAC name of 4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile (CID 122520626) is 4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile is C=C/C=C(\C(N)c1ncnc(Oc2ccc3c(cc(C)n3C)c2F)c1C#N)N1CCN(C)CC1.

What is the InChIKey of 4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile?

The InChIKey is FWUFXMBBDSOCSN-CGOBSMCZSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-5-6-20(33-11-9-31(3)10-12-33)23(28)24-18(14-27)25(30-15-29-24)34-21-8-7-19-17(22(21)26)13-16(2)32(19)4/h5-8,13,15,23H,1,9-12,28H2,2-4H3/b20-6+.

What are the key properties of 4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile?

4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile has a molecular weight of 461.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile is sourced from PubChem (CID 122520626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).