N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C33H41F3N8O2 — CID 117079994

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 117079994) has the molecular formula C33H41F3N8O2 and a molecular weight of 638.74 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
• PubChem CID: 117079994
• Molecular Formula: C33H41F3N8O2
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.33
• IUPAC Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
• SMILES: CC(C)N(CCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1)C(C)C
• InChI: InChI=1S/C33H41F3N8O2/c1-22(2)44(23(3)4)12-11-37-30-29-31(43(20-38-29)19-24-5-8-26(9-6-24)33(34,35)36)40-32(39-30)42-15-13-41(14-16-42)18-25-7-10-27-28(17-25)46-21-45-27/h5-10,17,20,22-23H,11-16,18-19,21H2,1-4H3,(H,37,39,40)
• InChIKey: UYJLOVDFODLBAN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 83.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 117079994) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

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

The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1)C(C)C.

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

The InChIKey is UYJLOVDFODLBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N8O2/c1-22(2)44(23(3)4)12-11-37-30-29-31(43(20-38-29)19-24-5-8-26(9-6-24)33(34,35)36)40-32(39-30)42-15-13-41(14-16-42)18-25-7-10-27-28(17-25)46-21-45-27/h5-10,17,20,22-23H,11-16,18-19,21H2,1-4H3,(H,37,39,40).

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

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 638.74 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 117079994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).