(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;(Z)-3,4-dimethyloct-4-ene

C37H57N5 — CID 142511367

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;(Z)-3,4-dimethyloct-4-ene

(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;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511367) has the molecular formula C37H57N5 and a molecular weight of 571.90 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;(Z)-3,4-dimethyloct-4-ene.

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;(Z)-3,4-dimethyloct-4-ene
• PubChem CID: 142511367
• Molecular Formula: C37H57N5
• Molecular Weight: 571.90 g/mol
• Exact Mass: 571.46
• 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;(Z)-3,4-dimethyloct-4-ene
• 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.CCC/C=C(/C)C(C)CC
• InChI: InChI=1S/C27H37N5.C10H20/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;1-5-7-8-10(4)9(3)6-2/h13-15,17,21H,1,8-12,16H2,2-7H3;8-9H,5-7H2,1-4H3/b19-14+,28-24+;10-8-/t21-;/m0./s1
• InChIKey: WYQJHDNURJLQLD-DQFAJMPTSA-N
• XLogP: 8.83
• TPSA: 34.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.90
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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;(Z)-3,4-dimethyloct-4-ene?

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;(Z)-3,4-dimethyloct-4-ene (CID 142511367) 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;(Z)-3,4-dimethyloct-4-ene.

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;(Z)-3,4-dimethyloct-4-ene?

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;(Z)-3,4-dimethyloct-4-ene 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.CCC/C=C(/C)C(C)CC.

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;(Z)-3,4-dimethyloct-4-ene?

The InChIKey is WYQJHDNURJLQLD-DQFAJMPTSA-N. The full InChI is InChI=1S/C27H37N5.C10H20/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;1-5-7-8-10(4)9(3)6-2/h13-15,17,21H,1,8-12,16H2,2-7H3;8-9H,5-7H2,1-4H3/b19-14+,28-24+;10-8-/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;(Z)-3,4-dimethyloct-4-ene?

(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;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 571.90 g/mol, XLogP of 8.83, 8 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;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).