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

C25H28FN7O — CID 94845097

IUPACN-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESFc1ccccc1COc1ccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C25H28FN7O/c26-22-8-2-1-7-20(22)18-34-21-11-9-19(10-12-21)17-27-31-23-28-24(32-13-3-4-14-32)30-25(29-23)33-15-5-6-16-33/h1-2,7-12,17H,3-6,13-16,18H2,(H,28,29,30,31)/b27-17-
InChIKeyPEFYJNVBZGGHNS-PKAZHMFMSA-N
MW461.55 g/mol
LogP4.24
Rot. Bonds8

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

N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 94845097) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID94845097
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC NameN-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESFc1ccccc1COc1ccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C25H28FN7O/c26-22-8-2-1-7-20(22)18-34-21-11-9-19(10-12-21)17-27-31-23-28-24(32-13-3-4-14-32)30-25(29-23)33-15-5-6-16-33/h1-2,7-12,17H,3-6,13-16,18H2,(H,28,29,30,31)/b27-17-
InChIKeyPEFYJNVBZGGHNS-PKAZHMFMSA-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-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 50870606
N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 94845113
N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 5340932
4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 5186546
N-[(4-chlorophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3938710
4-chloro-N-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 110840683
N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 110339740
N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 5146690
N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 50870679
N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3871762
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2849185
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 46495826

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 94845097) is N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is Fc1ccccc1COc1ccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1.
What is the InChIKey of N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is PEFYJNVBZGGHNS-PKAZHMFMSA-N. The full InChI is InChI=1S/C25H28FN7O/c26-22-8-2-1-7-20(22)18-34-21-11-9-19(10-12-21)17-27-31-23-28-24(32-13-3-4-14-32)30-25(29-23)33-15-5-6-16-33/h1-2,7-12,17H,3-6,13-16,18H2,(H,28,29,30,31)/b27-17-.
What are the key properties of N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
N-[(Z)-[4-[(2-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-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 94845097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).