N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine

C26H26FN5O — CID 145368670

About N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine

N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine (PubChem CID 145368670) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine
• PubChem CID: 145368670
• Molecular Formula: C26H26FN5O
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.21
• IUPAC Name: N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine
• SMILES: [H]/N=C(/c1ccc(Oc2ccccc2)cc1F)c1cncnc1NC1CCCN(C(=C)C=C)C1
• InChI: InChI=1S/C26H26FN5O/c1-3-18(2)32-13-7-8-19(16-32)31-26-23(15-29-17-30-26)25(28)22-12-11-21(14-24(22)27)33-20-9-5-4-6-10-20/h3-6,9-12,14-15,17,19,28H,1-2,7-8,13,16H2,(H,29,30,31)/b28-25-
• InChIKey: CTRSEFHWSJKWFU-FVDSYPCUSA-N
• XLogP: 5.40
• TPSA: 74.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine?

The IUPAC name of N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine (CID 145368670) is N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine.

What is the SMILES notation for N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine?

The canonical SMILES for N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine is [H]/N=C(/c1ccc(Oc2ccccc2)cc1F)c1cncnc1NC1CCCN(C(=C)C=C)C1.

What is the InChIKey of N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine?

The InChIKey is CTRSEFHWSJKWFU-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-3-18(2)32-13-7-8-19(16-32)31-26-23(15-29-17-30-26)25(28)22-12-11-21(14-24(22)27)33-20-9-5-4-6-10-20/h3-6,9-12,14-15,17,19,28H,1-2,7-8,13,16H2,(H,29,30,31)/b28-25-.

What are the key properties of N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine?

N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine has a molecular weight of 443.53 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine is sourced from PubChem (CID 145368670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).