2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine

C28H28FN7O3 — CID 98095089

About 2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine

2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 98095089) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 98095089
• Molecular Formula: C28H28FN7O3
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.22
• IUPAC Name: 2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
• SMILES: COc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1F
• InChI: InChI=1S/C28H28FN7O3/c1-37-25-17-20(11-12-24(25)39-19-21-7-5-6-10-23(21)29)18-30-35-27-32-26(31-22-8-3-2-4-9-22)33-28(34-27)36-13-15-38-16-14-36/h2-12,17-18H,13-16,19H2,1H3,(H2,31,32,33,34,35)/b30-18-
• InChIKey: XUNKAWSDGCGBJE-YKQZZPSBSA-N
• XLogP: 4.62
• TPSA: 106.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 98095089) is 2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine is COc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1F.

What is the InChIKey of 2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine?

The InChIKey is XUNKAWSDGCGBJE-YKQZZPSBSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-37-25-17-20(11-12-24(25)39-19-21-7-5-6-10-23(21)29)18-30-35-27-32-26(31-22-8-3-2-4-9-22)33-28(34-27)36-13-15-38-16-14-36/h2-12,17-18H,13-16,19H2,1H3,(H2,31,32,33,34,35)/b30-18-.

What are the key properties of 2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine?

2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 529.58 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 98095089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).