6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

C24H31F2N7 — CID 56643402

IUPAC6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)CCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C24H31F2N7/c1-33(2)17-3-14-27-22-30-23(28-15-12-18-4-8-20(25)9-5-18)32-24(31-22)29-16-13-19-6-10-21(26)11-7-19/h4-11H,3,12-17H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyXPVCIIQTQOJCNY-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.82
Rot. Bonds13

About 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 56643402) has the molecular formula C24H31F2N7 and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID56643402
Molecular FormulaC24H31F2N7
Molecular Weight455.56 g/mol
Exact Mass455.26
IUPAC Name6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)CCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C24H31F2N7/c1-33(2)17-3-14-27-22-30-23(28-15-12-18-4-8-20(25)9-5-18)32-24(31-22)29-16-13-19-6-10-21(26)11-7-19/h4-11H,3,12-17H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyXPVCIIQTQOJCNY-UHFFFAOYSA-N
XLogP3.82
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (CID 56643402) is 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is CN(C)CCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1.
What is the InChIKey of 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is XPVCIIQTQOJCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N7/c1-33(2)17-3-14-27-22-30-23(28-15-12-18-4-8-20(25)9-5-18)32-24(31-22)29-16-13-19-6-10-21(26)11-7-19/h4-11H,3,12-17H2,1-2H3,(H3,27,28,29,30,31,32).
What are the key properties of 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 455.56 g/mol, XLogP of 3.82, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 56643402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).