4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride

C24H29ClFN7 — CID 91962111

IUPAC4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1cccc(Nc2nc(NN=Cc3ccc(F)cc3)nc(N3CCC(C)CC3)n2)c1C.Cl
InChIInChI=1S/C24H28FN7.ClH/c1-16-11-13-32(14-12-16)24-29-22(27-21-6-4-5-17(2)18(21)3)28-23(30-24)31-26-15-19-7-9-20(25)10-8-19;/h4-10,15-16H,11-14H2,1-3H3,(H2,27,28,29,30,31);1H
InChIKeyVVCNLJRAYWACSG-UHFFFAOYSA-N
MW470.00 g/mol
LogP5.48
Rot. Bonds6

About 4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride

4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 91962111) has the molecular formula C24H29ClFN7 and a molecular weight of 470.00 g/mol. Its IUPAC name is 4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID91962111
Molecular FormulaC24H29ClFN7
Molecular Weight470.00 g/mol
Exact Mass469.22
IUPAC Name4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1cccc(Nc2nc(NN=Cc3ccc(F)cc3)nc(N3CCC(C)CC3)n2)c1C.Cl
InChIInChI=1S/C24H28FN7.ClH/c1-16-11-13-32(14-12-16)24-29-22(27-21-6-4-5-17(2)18(21)3)28-23(30-24)31-26-15-19-7-9-20(25)10-8-19;/h4-10,15-16H,11-14H2,1-3H3,(H2,27,28,29,30,31);1H
InChIKeyVVCNLJRAYWACSG-UHFFFAOYSA-N
XLogP5.48
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.00
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride (CID 91962111) is 4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride is Cc1cccc(Nc2nc(NN=Cc3ccc(F)cc3)nc(N3CCC(C)CC3)n2)c1C.Cl.
What is the InChIKey of 4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is VVCNLJRAYWACSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7.ClH/c1-16-11-13-32(14-12-16)24-29-22(27-21-6-4-5-17(2)18(21)3)28-23(30-24)31-26-15-19-7-9-20(25)10-8-19;/h4-10,15-16H,11-14H2,1-3H3,(H2,27,28,29,30,31);1H.
What are the key properties of 4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride?
4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 470.00 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 91962111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).