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

C34H36F3N7O3 — CID 117080130

IUPAC2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C34H36F3N7O3/c1-45-27-17-26(18-28(46-2)30(27)47-3)39-31-29-32(44(21-38-29)20-23-9-11-24(12-10-23)34(35,36)37)42-33(41-31)40-25-13-15-43(16-14-25)19-22-7-5-4-6-8-22/h4-12,17-18,21,25H,13-16,19-20H2,1-3H3,(H2,39,40,41,42)
InChIKeyABYJOAFKRLDDLI-UHFFFAOYSA-N
MW647.70 g/mol
LogP6.74
Rot. Bonds11

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

2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (PubChem CID 117080130) has the molecular formula C34H36F3N7O3 and a molecular weight of 647.70 g/mol. Its IUPAC name is 2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
PubChem CID117080130
Molecular FormulaC34H36F3N7O3
Molecular Weight647.70 g/mol
Exact Mass647.28
IUPAC Name2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C34H36F3N7O3/c1-45-27-17-26(18-28(46-2)30(27)47-3)39-31-29-32(44(21-38-29)20-23-9-11-24(12-10-23)34(35,36)37)42-33(41-31)40-25-13-15-43(16-14-25)19-22-7-5-4-6-8-22/h4-12,17-18,21,25H,13-16,19-20H2,1-3H3,(H2,39,40,41,42)
InChIKeyABYJOAFKRLDDLI-UHFFFAOYSA-N
XLogP6.74
TPSA98.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.70
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (CID 117080130) is 2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.
What is the SMILES notation for 2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The canonical SMILES for 2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is COc1cc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of 2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The InChIKey is ABYJOAFKRLDDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O3/c1-45-27-17-26(18-28(46-2)30(27)47-3)39-31-29-32(44(21-38-29)20-23-9-11-24(12-10-23)34(35,36)37)42-33(41-31)40-25-13-15-43(16-14-25)19-22-7-5-4-6-8-22/h4-12,17-18,21,25H,13-16,19-20H2,1-3H3,(H2,39,40,41,42).
What are the key properties of 2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine has a molecular weight of 647.70 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is sourced from PubChem (CID 117080130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).