N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine

C27H29N7O4 — CID 117080943

About N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine

N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine (PubChem CID 117080943) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine
• PubChem CID: 117080943
• Molecular Formula: C27H29N7O4
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.23
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine
• SMILES: CC(C)n1cnc2c(Nc3ccc4c(c3)OCO4)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21
• InChI: InChI=1S/C27H29N7O4/c1-17(2)34-14-28-24-25(29-19-4-6-21-23(12-19)38-16-36-21)30-27(31-26(24)34)33-9-7-32(8-10-33)13-18-3-5-20-22(11-18)37-15-35-20/h3-6,11-12,14,17H,7-10,13,15-16H2,1-2H3,(H,29,30,31)
• InChIKey: NZAGRLSMWPYSOC-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 99.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine (CID 117080943) is N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(Nc3ccc4c(c3)OCO4)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine?

The InChIKey is NZAGRLSMWPYSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-17(2)34-14-28-24-25(29-19-4-6-21-23(12-19)38-16-36-21)30-27(31-26(24)34)33-9-7-32(8-10-33)13-18-3-5-20-22(11-18)37-15-35-20/h3-6,11-12,14,17H,7-10,13,15-16H2,1-2H3,(H,29,30,31).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine?

N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine has a molecular weight of 515.57 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 117080943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).