6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine

C26H21F3N6O — CID 118420739

IUPAC6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine
SMILESFC(F)(F)Oc1ccc(Nc2nc(N(Cc3ccccc3)Cc3ccccc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C26H21F3N6O/c27-26(28,29)36-21-13-11-20(12-14-21)32-25-33-23-22(30-17-31-23)24(34-25)35(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,17H,15-16H2,(H2,30,31,32,33,34)
InChIKeyOXWMBOQNDIQBML-UHFFFAOYSA-N
MW490.49 g/mol
LogP6.20
Rot. Bonds8

About 6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine

6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine (PubChem CID 118420739) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine
PubChem CID118420739
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine
SMILESFC(F)(F)Oc1ccc(Nc2nc(N(Cc3ccccc3)Cc3ccccc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C26H21F3N6O/c27-26(28,29)36-21-13-11-20(12-14-21)32-25-33-23-22(30-17-31-23)24(34-25)35(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,17H,15-16H2,(H2,30,31,32,33,34)
InChIKeyOXWMBOQNDIQBML-UHFFFAOYSA-N
XLogP6.20
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine
CID 118420609
9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
CID 118420629
2-[(2-amino-7H-purin-6-yl)-benzylamino]ethanol
CID 114784943
N-(1H-indazol-5-yl)-6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-amine
CID 118706735
N-benzyl-2-chloro-N-ethyl-7H-purin-6-amine
CID 104787062
N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine
CID 141230720
7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
CID 118518128
2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one
CID 50924713
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
N-benzyl-N-(2-methoxyethyl)-7H-purin-6-amine
CID 86803034
N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine
CID 1115257
N'-benzyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 61013592

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine (CID 118420739) is 6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine is FC(F)(F)Oc1ccc(Nc2nc(N(Cc3ccccc3)Cc3ccccc3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine?
The InChIKey is OXWMBOQNDIQBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c27-26(28,29)36-21-13-11-20(12-14-21)32-25-33-23-22(30-17-31-23)24(34-25)35(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,17H,15-16H2,(H2,30,31,32,33,34).
What are the key properties of 6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine?
6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine has a molecular weight of 490.49 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 118420739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).