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

C26H20F3N7O2 — CID 117079214

IUPAC6-N-(1,3-benzodioxol-5-yl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(NCc4cccnc4)nc32)cc1
InChIInChI=1S/C26H20F3N7O2/c27-26(28,29)18-5-3-16(4-6-18)13-36-14-32-22-23(33-19-7-8-20-21(10-19)38-15-37-20)34-25(35-24(22)36)31-12-17-2-1-9-30-11-17/h1-11,14H,12-13,15H2,(H2,31,33,34,35)
InChIKeyKBUICPAKNWYHAQ-UHFFFAOYSA-N
MW519.49 g/mol
LogP5.37
Rot. Bonds7

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

6-N-(1,3-benzodioxol-5-yl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117079214) has the molecular formula C26H20F3N7O2 and a molecular weight of 519.49 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117079214
Molecular FormulaC26H20F3N7O2
Molecular Weight519.49 g/mol
Exact Mass519.16
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(NCc4cccnc4)nc32)cc1
InChIInChI=1S/C26H20F3N7O2/c27-26(28,29)18-5-3-16(4-6-18)13-36-14-32-22-23(33-19-7-8-20-21(10-19)38-15-37-20)34-25(35-24(22)36)31-12-17-2-1-9-30-11-17/h1-11,14H,12-13,15H2,(H2,31,33,34,35)
InChIKeyKBUICPAKNWYHAQ-UHFFFAOYSA-N
XLogP5.37
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.37
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-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117079214) is 6-N-(1,3-benzodioxol-5-yl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(NCc4cccnc4)nc32)cc1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is KBUICPAKNWYHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O2/c27-26(28,29)18-5-3-16(4-6-18)13-36-14-32-22-23(33-19-7-8-20-21(10-19)38-15-37-20)34-25(35-24(22)36)31-12-17-2-1-9-30-11-17/h1-11,14H,12-13,15H2,(H2,31,33,34,35).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 519.49 g/mol, XLogP of 5.37, 7 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-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117079214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).