4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

C24H27FN8 — CID 172921090

About 4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 172921090) has the molecular formula C24H27FN8 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 172921090
• Molecular Formula: C24H27FN8
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.23
• IUPAC Name: 4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
• SMILES: C=C(/C=C\C=C\F)CNc1nc(N/N=C/c2c[nH]c3ccccc23)nc(N2CCCCC2)n1
• InChI: InChI=1S/C24H27FN8/c1-18(9-5-6-12-25)15-27-22-29-23(31-24(30-22)33-13-7-2-8-14-33)32-28-17-19-16-26-21-11-4-3-10-20(19)21/h3-6,9-12,16-17,26H,1-2,7-8,13-15H2,(H2,27,29,30,31,32)/b9-5-,12-6+,28-17+
• InChIKey: KVTKGSWTXGTVRX-GUJZBHBASA-N
• XLogP: 4.80
• TPSA: 94.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 172921090) is 4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is C=C(/C=C\C=C\F)CNc1nc(N/N=C/c2c[nH]c3ccccc23)nc(N2CCCCC2)n1.

What is the InChIKey of 4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

The InChIKey is KVTKGSWTXGTVRX-GUJZBHBASA-N. The full InChI is InChI=1S/C24H27FN8/c1-18(9-5-6-12-25)15-27-22-29-23(31-24(30-22)33-13-7-2-8-14-33)32-28-17-19-16-26-21-11-4-3-10-20(19)21/h3-6,9-12,16-17,26H,1-2,7-8,13-15H2,(H2,27,29,30,31,32)/b9-5-,12-6+,28-17+.

What are the key properties of 4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 446.53 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3Z,5E)-6-fluoro-2-methylidenehexa-3,5-dienyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 172921090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).