6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine

C27H27N7O — CID 22303535

About 6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine

6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine (PubChem CID 22303535) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is 6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine
• PubChem CID: 22303535
• Molecular Formula: C27H27N7O
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.23
• IUPAC Name: 6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine
• SMILES: C/C(=C/C=N/Nc1nc(Nc2cccc3ccccc23)nc(N2CCOCC2)n1)c1ccccc1
• InChI: InChI=1S/C27H27N7O/c1-20(21-8-3-2-4-9-21)14-15-28-33-26-30-25(31-27(32-26)34-16-18-35-19-17-34)29-24-13-7-11-22-10-5-6-12-23(22)24/h2-15H,16-19H2,1H3,(H2,29,30,31,32,33)/b20-14-,28-15+
• InChIKey: URUVQIBFPCFDSB-WMADTVMISA-N
• XLogP: 5.11
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine (CID 22303535) is 6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine is C/C(=C/C=N/Nc1nc(Nc2cccc3ccccc23)nc(N2CCOCC2)n1)c1ccccc1.

What is the InChIKey of 6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine?

The InChIKey is URUVQIBFPCFDSB-WMADTVMISA-N. The full InChI is InChI=1S/C27H27N7O/c1-20(21-8-3-2-4-9-21)14-15-28-33-26-30-25(31-27(32-26)34-16-18-35-19-17-34)29-24-13-7-11-22-10-5-6-12-23(22)24/h2-15H,16-19H2,1H3,(H2,29,30,31,32,33)/b20-14-,28-15+.

What are the key properties of 6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine?

6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine has a molecular weight of 465.56 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-[(Z)-3-phenylbut-2-enylidene]amino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 22303535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).