2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

C23H20F3N7O2 — CID 143789861

IUPAC2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESC#Cc1cccc(/C=N/Nc2nc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H20F3N7O2/c1-2-16-4-3-5-17(14-16)15-27-32-21-29-20(30-22(31-21)33-10-12-34-13-11-33)28-18-6-8-19(9-7-18)35-23(24,25)26/h1,3-9,14-15H,10-13H2,(H2,28,29,30,31,32)/b27-15+
InChIKeyZVMHMKRGWXIBKZ-JFLMPSFJSA-N
MW483.45 g/mol
LogP3.78
Rot. Bonds7

About 2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 143789861) has the molecular formula C23H20F3N7O2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID143789861
Molecular FormulaC23H20F3N7O2
Molecular Weight483.45 g/mol
Exact Mass483.16
IUPAC Name2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESC#Cc1cccc(/C=N/Nc2nc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H20F3N7O2/c1-2-16-4-3-5-17(14-16)15-27-32-21-29-20(30-22(31-21)33-10-12-34-13-11-33)28-18-6-8-19(9-7-18)35-23(24,25)26/h1,3-9,14-15H,10-13H2,(H2,28,29,30,31,32)/b27-15+
InChIKeyZVMHMKRGWXIBKZ-JFLMPSFJSA-N
XLogP3.78
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[(Z)-(3-fluorophenyl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine
CID 6075670
4-N-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3959096
2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 171978818
2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 75611620
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962052
4-methoxy-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 1273820
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 136914409
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6323143
2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 56696120
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 163330789
2-N-[(2,6-dichlorophenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 3592088
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 3667808

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (CID 143789861) is 2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is C#Cc1cccc(/C=N/Nc2nc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is ZVMHMKRGWXIBKZ-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H20F3N7O2/c1-2-16-4-3-5-17(14-16)15-27-32-21-29-20(30-22(31-21)33-10-12-34-13-11-33)28-18-6-8-19(9-7-18)35-23(24,25)26/h1,3-9,14-15H,10-13H2,(H2,28,29,30,31,32)/b27-15+.
What are the key properties of 2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 483.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 143789861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).