4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

C22H24FN7O — CID 5340500

IUPAC4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H24FN7O/c1-31-19-11-5-16(6-12-19)15-24-29-21-26-20(25-18-9-7-17(23)8-10-18)27-22(28-21)30-13-3-2-4-14-30/h5-12,15H,2-4,13-14H2,1H3,(H2,25,26,27,28,29)/b24-15+
InChIKeyVRZBRNHMYANORQ-BUVRLJJBSA-N
MW421.48 g/mol
LogP4.20
Rot. Bonds7

About 4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 5340500) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID5340500
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H24FN7O/c1-31-19-11-5-16(6-12-19)15-24-29-21-26-20(25-18-9-7-17(23)8-10-18)27-22(28-21)30-13-3-2-4-14-30/h5-12,15H,2-4,13-14H2,1H3,(H2,25,26,27,28,29)/b24-15+
InChIKeyVRZBRNHMYANORQ-BUVRLJJBSA-N
XLogP4.20
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 5340500) is 4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is COc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is VRZBRNHMYANORQ-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-31-19-11-5-16(6-12-19)15-24-29-21-26-20(25-18-9-7-17(23)8-10-18)27-22(28-21)30-13-3-2-4-14-30/h5-12,15H,2-4,13-14H2,1H3,(H2,25,26,27,28,29)/b24-15+.
What are the key properties of 4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 421.48 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5340500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).