2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine

C34H34F3N7O5 — CID 117081798

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine (PubChem CID 117081798) has the molecular formula C34H34F3N7O5 and a molecular weight of 677.68 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine
• PubChem CID: 117081798
• Molecular Formula: C34H34F3N7O5
• Molecular Weight: 677.68 g/mol
• Exact Mass: 677.26
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine
• SMILES: COc1cc(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
• InChI: InChI=1S/C34H34F3N7O5/c1-45-27-15-24(16-28(46-2)30(27)47-3)39-31-29-32(44(19-38-29)18-21-4-7-23(8-5-21)34(35,36)37)41-33(40-31)43-12-10-42(11-13-43)17-22-6-9-25-26(14-22)49-20-48-25/h4-9,14-16,19H,10-13,17-18,20H2,1-3H3,(H,39,40,41)
• InChIKey: CCGDDNWBZKOWTL-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 108.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine (CID 117081798) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine is COc1cc(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine?

The InChIKey is CCGDDNWBZKOWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N7O5/c1-45-27-15-24(16-28(46-2)30(27)47-3)39-31-29-32(44(19-38-29)18-21-4-7-23(8-5-21)34(35,36)37)41-33(40-31)43-12-10-42(11-13-43)17-22-6-9-25-26(14-22)49-20-48-25/h4-9,14-16,19H,10-13,17-18,20H2,1-3H3,(H,39,40,41).

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine?

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine has a molecular weight of 677.68 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine is sourced from PubChem (CID 117081798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).