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

C30H27F3N6O3 — CID 117080043

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

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117080043) has the molecular formula C30H27F3N6O3 and a molecular weight of 576.58 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• PubChem CID: 117080043
• Molecular Formula: C30H27F3N6O3
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.21
• IUPAC Name: 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• SMILES: COc1ccc(CCNc2nc(NCc3ccc4c(c3)OCO4)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H27F3N6O3/c1-40-23-9-4-19(5-10-23)12-13-34-27-26-28(39(17-36-26)16-20-2-7-22(8-3-20)30(31,32)33)38-29(37-27)35-15-21-6-11-24-25(14-21)42-18-41-24/h2-11,14,17H,12-13,15-16,18H2,1H3,(H2,34,35,37,38)
• InChIKey: LEQZOESUZODMIR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 95.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117080043) is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is COc1ccc(CCNc2nc(NCc3ccc4c(c3)OCO4)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The InChIKey is LEQZOESUZODMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O3/c1-40-23-9-4-19(5-10-23)12-13-34-27-26-28(39(17-36-26)16-20-2-7-22(8-3-20)30(31,32)33)38-29(37-27)35-15-21-6-11-24-25(14-21)42-18-41-24/h2-11,14,17H,12-13,15-16,18H2,1H3,(H2,34,35,37,38).

What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 576.58 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117080043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).