2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride

C28H27Cl3FN7O — CID 163332898

IUPAC2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCl.Fc1ccc(Nc2nc(N/N=C/c3ccccc3OCc3ccc(Cl)cc3Cl)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C28H26Cl2FN7O.ClH/c29-21-9-8-20(24(30)16-21)18-39-25-7-3-2-6-19(25)17-32-37-27-34-26(33-23-12-10-22(31)11-13-23)35-28(36-27)38-14-4-1-5-15-38;/h2-3,6-13,16-17H,1,4-5,14-15,18H2,(H2,33,34,35,36,37);1H/b32-17+;
InChIKeyWPYXJUIGZSYNBY-FMJDHNCLSA-N
MW602.93 g/mol
LogP7.50
Rot. Bonds9

About 2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride

2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 163332898) has the molecular formula C28H27Cl3FN7O and a molecular weight of 602.93 g/mol. Its IUPAC name is 2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID163332898
Molecular FormulaC28H27Cl3FN7O
Molecular Weight602.93 g/mol
Exact Mass601.13
IUPAC Name2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCl.Fc1ccc(Nc2nc(N/N=C/c3ccccc3OCc3ccc(Cl)cc3Cl)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C28H26Cl2FN7O.ClH/c29-21-9-8-20(24(30)16-21)18-39-25-7-3-2-6-19(25)17-32-37-27-34-26(33-23-12-10-22(31)11-13-23)35-28(36-27)38-14-4-1-5-15-38;/h2-3,6-13,16-17H,1,4-5,14-15,18H2,(H2,33,34,35,36,37);1H/b32-17+;
InChIKeyWPYXJUIGZSYNBY-FMJDHNCLSA-N
XLogP7.50
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.93
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171150801
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 46495826
2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 5340657
4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962248
2-N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3500019
4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 2852361
4-N-(4-fluorophenyl)-2-N-[(E)-(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 5334866
2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3257894
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3801168
2-N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6288694
2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 73449375
2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 50870677

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 163332898) is 2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride is Cl.Fc1ccc(Nc2nc(N/N=C/c3ccccc3OCc3ccc(Cl)cc3Cl)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is WPYXJUIGZSYNBY-FMJDHNCLSA-N. The full InChI is InChI=1S/C28H26Cl2FN7O.ClH/c29-21-9-8-20(24(30)16-21)18-39-25-7-3-2-6-19(25)17-32-37-27-34-26(33-23-12-10-22(31)11-13-23)35-28(36-27)38-14-4-1-5-15-38;/h2-3,6-13,16-17H,1,4-5,14-15,18H2,(H2,33,34,35,36,37);1H/b32-17+;.
What are the key properties of 2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 602.93 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 163332898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).