9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C28H20F3N7 — CID 117086378

IUPAC9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1cccc(CNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3-c2ccccc2)c1
InChIInChI=1S/C28H20F3N7/c29-28(30,31)20-8-4-6-18(14-20)16-33-25-24-26(38(17-34-24)22-9-2-1-3-10-22)37-27(36-25)35-21-11-12-23-19(15-21)7-5-13-32-23/h1-15,17H,16H2,(H2,33,35,36,37)
InChIKeyHHRIKFDGJUFJIH-UHFFFAOYSA-N
MW511.51 g/mol
LogP6.74
Rot. Bonds6

About 9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117086378) has the molecular formula C28H20F3N7 and a molecular weight of 511.51 g/mol. Its IUPAC name is 9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117086378
Molecular FormulaC28H20F3N7
Molecular Weight511.51 g/mol
Exact Mass511.17
IUPAC Name9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1cccc(CNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3-c2ccccc2)c1
InChIInChI=1S/C28H20F3N7/c29-28(30,31)20-8-4-6-18(14-20)16-33-25-24-26(38(17-34-24)22-9-2-1-3-10-22)37-27(36-25)35-21-11-12-23-19(15-21)7-5-13-32-23/h1-15,17H,16H2,(H2,33,35,36,37)
InChIKeyHHRIKFDGJUFJIH-UHFFFAOYSA-N
XLogP6.74
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117086378) is 9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1cccc(CNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3-c2ccccc2)c1.
What is the InChIKey of 9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is HHRIKFDGJUFJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N7/c29-28(30,31)20-8-4-6-18(14-20)16-33-25-24-26(38(17-34-24)22-9-2-1-3-10-22)37-27(36-25)35-21-11-12-23-19(15-21)7-5-13-32-23/h1-15,17H,16H2,(H2,33,35,36,37).
What are the key properties of 9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 511.51 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117086378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).