(E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine

C28H37FN4 — CID 142511335

About (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine

(E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine (PubChem CID 142511335) has the molecular formula C28H37FN4 and a molecular weight of 448.63 g/mol. Its IUPAC name is (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine.

Molecular Properties

• Compound Name: (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
• PubChem CID: 142511335
• Molecular Formula: C28H37FN4
• Molecular Weight: 448.63 g/mol
• Exact Mass: 448.30
• IUPAC Name: (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
• SMILES: C=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3CCN(CCF)CC3)C=CC2=N1
• InChI: InChI=1S/C28H37FN4/c1-5-20(2)21(3)17-25(30-4)26-18-27(23-7-6-8-23)33-19-24(9-10-28(33)31-26)22-11-14-32(15-12-22)16-13-29/h9-10,17-19,22H,2,5-8,11-16H2,1,3-4H3/b21-17+,30-25+
• InChIKey: QFBFQMBBHZYUHZ-MAGBJWLDSA-N
• XLogP: 6.14
• TPSA: 31.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?

The IUPAC name of (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine (CID 142511335) is (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine.

What is the SMILES notation for (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?

The canonical SMILES for (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine is C=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3CCN(CCF)CC3)C=CC2=N1.

What is the InChIKey of (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?

The InChIKey is QFBFQMBBHZYUHZ-MAGBJWLDSA-N. The full InChI is InChI=1S/C28H37FN4/c1-5-20(2)21(3)17-25(30-4)26-18-27(23-7-6-8-23)33-19-24(9-10-28(33)31-26)22-11-14-32(15-12-22)16-13-29/h9-10,17-19,22H,2,5-8,11-16H2,1,3-4H3/b21-17+,30-25+.

What are the key properties of (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?

(E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine has a molecular weight of 448.63 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine is sourced from PubChem (CID 142511335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).