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

C31H29F3N8O2 — CID 117081504

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117081504) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
• PubChem CID: 117081504
• Molecular Formula: C31H29F3N8O2
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.24
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
• SMILES: FC(F)(F)c1ccc(Cn2cnc3c(NCc4cccnc4)nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc32)cc1
• InChI: InChI=1S/C31H29F3N8O2/c32-31(33,34)24-6-3-21(4-7-24)18-42-19-37-27-28(36-16-23-2-1-9-35-15-23)38-30(39-29(27)42)41-12-10-40(11-13-41)17-22-5-8-25-26(14-22)44-20-43-25/h1-9,14-15,19H,10-13,16-18,20H2,(H,36,38,39)
• InChIKey: BULKBQORLHQTFF-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 93.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117081504) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

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

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4cccnc4)nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc32)cc1.

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

The InChIKey is BULKBQORLHQTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c32-31(33,34)24-6-3-21(4-7-24)18-42-19-37-27-28(36-16-23-2-1-9-35-15-23)38-30(39-29(27)42)41-12-10-40(11-13-41)17-22-5-8-25-26(14-22)44-20-43-25/h1-9,14-15,19H,10-13,16-18,20H2,(H,36,38,39).

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 602.62 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117081504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).