N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide

C34H35N7O3 — CID 23908225

About N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide

N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide (PubChem CID 23908225) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide
• PubChem CID: 23908225
• Molecular Formula: C34H35N7O3
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.28
• IUPAC Name: N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide
• SMILES: Cc1ccc(C(=O)N(C)CCN(C)c2nc(NCc3ccc4c(c3)OCO4)c3ncn(CC=Cc4ccccc4)c3n2)cc1
• InChI: InChI=1S/C34H35N7O3/c1-24-11-14-27(15-12-24)33(42)39(2)18-19-40(3)34-37-31(35-21-26-13-16-28-29(20-26)44-23-43-28)30-32(38-34)41(22-36-30)17-7-10-25-8-5-4-6-9-25/h4-16,20,22H,17-19,21,23H2,1-3H3,(H,35,37,38)
• InChIKey: AXJJEDMKDMJOAN-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide?

The IUPAC name of N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide (CID 23908225) is N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide.

What is the SMILES notation for N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide?

The canonical SMILES for N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)CCN(C)c2nc(NCc3ccc4c(c3)OCO4)c3ncn(CC=Cc4ccccc4)c3n2)cc1.

What is the InChIKey of N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide?

The InChIKey is AXJJEDMKDMJOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-24-11-14-27(15-12-24)33(42)39(2)18-19-40(3)34-37-31(35-21-26-13-16-28-29(20-26)44-23-43-28)30-32(38-34)41(22-36-30)17-7-10-25-8-5-4-6-9-25/h4-16,20,22H,17-19,21,23H2,1-3H3,(H,35,37,38).

What are the key properties of N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide?

N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide has a molecular weight of 589.70 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 23908225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).