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

C22H27F2N7 — CID 56646931

IUPAC6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)CCCNc1nc(NCc2ccc(F)cc2)nc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C22H27F2N7/c1-31(2)13-3-12-25-20-28-21(26-14-16-4-8-18(23)9-5-16)30-22(29-20)27-15-17-6-10-19(24)11-7-17/h4-11H,3,12-15H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyZOJBIQIDWSBSBO-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.74
Rot. Bonds11

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

6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 56646931) has the molecular formula C22H27F2N7 and a molecular weight of 427.50 g/mol. Its IUPAC name is 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID56646931
Molecular FormulaC22H27F2N7
Molecular Weight427.50 g/mol
Exact Mass427.23
IUPAC Name6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)CCCNc1nc(NCc2ccc(F)cc2)nc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C22H27F2N7/c1-31(2)13-3-12-25-20-28-21(26-14-16-4-8-18(23)9-5-16)30-22(29-20)27-15-17-6-10-19(24)11-7-17/h4-11H,3,12-15H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyZOJBIQIDWSBSBO-UHFFFAOYSA-N
XLogP3.74
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.74
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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Related Compounds

2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
CID 56646930
5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112945429
6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis(2-phenylethyl)-1,3,5-triazine-2,4,6-triamine
CID 56647766
N-(5-fluoropyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 115749816
2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 90158889
4-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 109207899
4-N-[3-(dimethylamino)propyl]-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112887588
2-N-(4-aminophenyl)-4-N,6-N-bis[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
CID 58722838
4-N-[3-(dimethylamino)propyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112887601
4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936129
2-[2-(dimethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109252869
N-[[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4,6-difluoropyrimidin-2-amine
CID 58757240

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 56646931) is 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine is CN(C)CCCNc1nc(NCc2ccc(F)cc2)nc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZOJBIQIDWSBSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7/c1-31(2)13-3-12-25-20-28-21(26-14-16-4-8-18(23)9-5-16)30-22(29-20)27-15-17-6-10-19(24)11-7-17/h4-11H,3,12-15H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of 6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 427.50 g/mol, XLogP of 3.74, 11 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[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 56646931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).