4-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

C₃₃H₃₂F₃N₇O₃ — CID 117079823

About 4-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

4-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (PubChem CID 117079823) has the molecular formula C₃₃H₃₂F₃N₇O₃ and a molecular weight of 631.66 g/mol. Its IUPAC name is 4-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.

Molecular Properties

• Compound Name: 4-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
• PubChem CID: 117079823
• Molecular Formula: C₃₃H₃₂F₃N₇O₃
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.25
• IUPAC Name: 4-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
• SMILES: Oc1ccc(CCNc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C33H32F3N7O3/c34-33(35,36)25-6-1-23(2-7-25)19-43-20-38-29-30(37-12-11-22-3-8-26(44)9-4-22)39-32(40-31(29)43)42-15-13-41(14-16-42)18-24-5-10-27-28(17-24)46-21-45-27/h1-10,17,20,44H,11-16,18-19,21H2,(H,37,39,40)
• InChIKey: GBXRGSHCGMXWIG-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 100.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (CID 117079823) is 4-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.

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

The canonical SMILES for 4-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is GBXRGSHCGMXWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O3/c34-33(35,36)25-6-1-23(2-7-25)19-43-20-38-29-30(37-12-11-22-3-8-26(44)9-4-22)39-32(40-31(29)43)42-15-13-41(14-16-42)18-24-5-10-27-28(17-24)46-21-45-27/h1-10,17,20,44H,11-16,18-19,21H2,(H,37,39,40).

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

4-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol has a molecular weight of 631.66 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117079823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117079823 — identifiers, structure, computed properties (public domain)

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