(2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine

C27H37N5 — CID 142511368

About (2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine

(2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine (PubChem CID 142511368) has the molecular formula C27H37N5 and a molecular weight of 431.63 g/mol. Its IUPAC name is (2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine.

Molecular Properties

• Compound Name: (2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine
• PubChem CID: 142511368
• Molecular Formula: C27H37N5
• Molecular Weight: 431.63 g/mol
• Exact Mass: 431.30
• IUPAC Name: (2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine
• SMILES: C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C)[C@@H](C)C3)C=C(C)C2=N1
• InChI: InChI=1S/C27H37N5/c1-18(2)19(3)14-24(28-6)25-15-26(22-9-8-10-22)32-17-23(13-20(4)27(32)29-25)31-12-11-30(7)21(5)16-31/h13-15,17,21H,1,8-12,16H2,2-7H3/b19-14+,28-24+/t21-/m0/s1
• InChIKey: FRRQGEFKZKDDJC-FBSSSQCKSA-N
• XLogP: 5.05
• TPSA: 34.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine?

The IUPAC name of (2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine (CID 142511368) is (2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine.

What is the SMILES notation for (2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine?

The canonical SMILES for (2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine is C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C)[C@@H](C)C3)C=C(C)C2=N1.

What is the InChIKey of (2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine?

The InChIKey is FRRQGEFKZKDDJC-FBSSSQCKSA-N. The full InChI is InChI=1S/C27H37N5/c1-18(2)19(3)14-24(28-6)25-15-26(22-9-8-10-22)32-17-23(13-20(4)27(32)29-25)31-12-11-30(7)21(5)16-31/h13-15,17,21H,1,8-12,16H2,2-7H3/b19-14+,28-24+/t21-/m0/s1.

What are the key properties of (2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine?

(2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine has a molecular weight of 431.63 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[4-cyclobutylidene-7-[(3S)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine is sourced from PubChem (CID 142511368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).