N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

C25H28FN7O — CID 50870606

IUPACN-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESFc1ccc(COc2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)cc1
InChIInChI=1S/C25H28FN7O/c26-21-9-5-20(6-10-21)18-34-22-11-7-19(8-12-22)17-27-31-23-28-24(32-13-1-2-14-32)30-25(29-23)33-15-3-4-16-33/h5-12,17H,1-4,13-16,18H2,(H,28,29,30,31)/b27-17+
InChIKeyWSTGXQFCBXECSK-WPWMEQJKSA-N
MW461.55 g/mol
LogP4.24
Rot. Bonds8

About N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 50870606) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID50870606
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC NameN-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESFc1ccc(COc2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)cc1
InChIInChI=1S/C25H28FN7O/c26-21-9-5-20(6-10-21)18-34-22-11-7-19(8-12-22)17-27-31-23-28-24(32-13-1-2-14-32)30-25(29-23)33-15-3-4-16-33/h5-12,17H,1-4,13-16,18H2,(H,28,29,30,31)/b27-17+
InChIKeyWSTGXQFCBXECSK-WPWMEQJKSA-N
XLogP4.24
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845097
N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845090
N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 50870591
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
4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 5186546
N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845121
N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 5146690
N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3871762
N-[(4-chlorophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3938710
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-fluoroaniline
CID 110840847
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 50870786
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 98078338

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 50870606) is N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is Fc1ccc(COc2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)cc1.
What is the InChIKey of N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is WSTGXQFCBXECSK-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H28FN7O/c26-21-9-5-20(6-10-21)18-34-22-11-7-19(8-12-22)17-27-31-23-28-24(32-13-1-2-14-32)30-25(29-23)33-15-3-4-16-33/h5-12,17H,1-4,13-16,18H2,(H,28,29,30,31)/b27-17+.
What are the key properties of N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 461.55 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 50870606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).