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

C29H21F3N8O2 — CID 117082267

IUPAC6-N-(1,3-benzodioxol-5-yl)-2-N-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(Nc4ccc(-n5ccnc5)cc4)nc32)cc1
InChIInChI=1S/C29H21F3N8O2/c30-29(31,32)19-3-1-18(2-4-19)14-40-16-34-25-26(35-21-7-10-23-24(13-21)42-17-41-23)37-28(38-27(25)40)36-20-5-8-22(9-6-20)39-12-11-33-15-39/h1-13,15-16H,14,17H2,(H2,35,36,37,38)
InChIKeyQYXSFGXPVFCYKR-UHFFFAOYSA-N
MW570.54 g/mol
LogP6.30
Rot. Bonds7

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

6-N-(1,3-benzodioxol-5-yl)-2-N-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117082267) has the molecular formula C29H21F3N8O2 and a molecular weight of 570.54 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-2-N-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-2-N-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117082267
Molecular FormulaC29H21F3N8O2
Molecular Weight570.54 g/mol
Exact Mass570.17
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-2-N-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(Nc4ccc(-n5ccnc5)cc4)nc32)cc1
InChIInChI=1S/C29H21F3N8O2/c30-29(31,32)19-3-1-18(2-4-19)14-40-16-34-25-26(35-21-7-10-23-24(13-21)42-17-41-23)37-28(38-27(25)40)36-20-5-8-22(9-6-20)39-12-11-33-15-39/h1-13,15-16H,14,17H2,(H2,35,36,37,38)
InChIKeyQYXSFGXPVFCYKR-UHFFFAOYSA-N
XLogP6.30
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 56.30
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-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-2-N-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117082267) is 6-N-(1,3-benzodioxol-5-yl)-2-N-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-2-N-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-2-N-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(Nc4ccc(-n5ccnc5)cc4)nc32)cc1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-2-N-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is QYXSFGXPVFCYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N8O2/c30-29(31,32)19-3-1-18(2-4-19)14-40-16-34-25-26(35-21-7-10-23-24(13-21)42-17-41-23)37-28(38-27(25)40)36-20-5-8-22(9-6-20)39-12-11-33-15-39/h1-13,15-16H,14,17H2,(H2,35,36,37,38).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-2-N-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-2-N-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 570.54 g/mol, XLogP of 6.30, 7 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-(4-imidazol-1-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117082267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).