6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C29H20F3N7O2 — CID 117085335

IUPAC6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(Nc4ccc5ncccc5c4)nc32)cc1
InChIInChI=1S/C29H20F3N7O2/c30-29(31,32)19-5-3-17(4-6-19)14-39-15-34-25-26(35-21-8-10-23-24(13-21)41-16-40-23)37-28(38-27(25)39)36-20-7-9-22-18(12-20)2-1-11-33-22/h1-13,15H,14,16H2,(H2,35,36,37,38)
InChIKeyKATBTFNTVRUOPV-UHFFFAOYSA-N
MW555.52 g/mol
LogP6.66
Rot. Bonds6

About 6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117085335) has the molecular formula C29H20F3N7O2 and a molecular weight of 555.52 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117085335
Molecular FormulaC29H20F3N7O2
Molecular Weight555.52 g/mol
Exact Mass555.16
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(Nc4ccc5ncccc5c4)nc32)cc1
InChIInChI=1S/C29H20F3N7O2/c30-29(31,32)19-5-3-17(4-6-19)14-39-15-34-25-26(35-21-8-10-23-24(13-21)41-16-40-23)37-28(38-27(25)39)36-20-7-9-22-18(12-20)2-1-11-33-22/h1-13,15H,14,16H2,(H2,35,36,37,38)
InChIKeyKATBTFNTVRUOPV-UHFFFAOYSA-N
XLogP6.66
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117085335) is 6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(Nc4ccc5ncccc5c4)nc32)cc1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is KATBTFNTVRUOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N7O2/c30-29(31,32)19-5-3-17(4-6-19)14-39-15-34-25-26(35-21-8-10-23-24(13-21)41-16-40-23)37-28(38-27(25)39)36-20-7-9-22-18(12-20)2-1-11-33-22/h1-13,15H,14,16H2,(H2,35,36,37,38).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 555.52 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117085335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).