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

C24H17F3N8O2 — CID 117092819

IUPAC6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(Nc4cnccn4)nc32)cc1
InChIInChI=1S/C24H17F3N8O2/c25-24(26,27)15-3-1-14(2-4-15)11-35-12-30-20-21(31-16-5-6-17-18(9-16)37-13-36-17)33-23(34-22(20)35)32-19-10-28-7-8-29-19/h1-10,12H,11,13H2,(H2,29,31,32,33,34)
InChIKeyIGSSUROSEPKVBJ-UHFFFAOYSA-N
MW506.45 g/mol
LogP4.90
Rot. Bonds6

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

6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117092819) has the molecular formula C24H17F3N8O2 and a molecular weight of 506.45 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117092819
Molecular FormulaC24H17F3N8O2
Molecular Weight506.45 g/mol
Exact Mass506.14
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(Nc4cnccn4)nc32)cc1
InChIInChI=1S/C24H17F3N8O2/c25-24(26,27)15-3-1-14(2-4-15)11-35-12-30-20-21(31-16-5-6-17-18(9-16)37-13-36-17)33-23(34-22(20)35)32-19-10-28-7-8-29-19/h1-10,12H,11,13H2,(H2,29,31,32,33,34)
InChIKeyIGSSUROSEPKVBJ-UHFFFAOYSA-N
XLogP4.90
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117092819) is 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-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-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(Nc4cnccn4)nc32)cc1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is IGSSUROSEPKVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N8O2/c25-24(26,27)15-3-1-14(2-4-15)11-35-12-30-20-21(31-16-5-6-17-18(9-16)37-13-36-17)33-23(34-22(20)35)32-19-10-28-7-8-29-19/h1-10,12H,11,13H2,(H2,29,31,32,33,34).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 506.45 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117092819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).