1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one

C28H27F3N6O2 — CID 117083705

IUPAC1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(=O)c1cccc(-c2nc(NCCCN3CCCC3=O)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1
InChIInChI=1S/C28H27F3N6O2/c1-18(38)20-5-2-6-21(15-20)25-34-26(32-12-4-14-36-13-3-7-23(36)39)24-27(35-25)37(17-33-24)16-19-8-10-22(11-9-19)28(29,30)31/h2,5-6,8-11,15,17H,3-4,7,12-14,16H2,1H3,(H,32,34,35)
InChIKeyFPIAZTXGAJCEEE-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.19
Rot. Bonds9

About 1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117083705) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is 1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117083705
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Name1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(=O)c1cccc(-c2nc(NCCCN3CCCC3=O)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1
InChIInChI=1S/C28H27F3N6O2/c1-18(38)20-5-2-6-21(15-20)25-34-26(32-12-4-14-36-13-3-7-23(36)39)24-27(35-25)37(17-33-24)16-19-8-10-22(11-9-19)28(29,30)31/h2,5-6,8-11,15,17H,3-4,7,12-14,16H2,1H3,(H,32,34,35)
InChIKeyFPIAZTXGAJCEEE-UHFFFAOYSA-N
XLogP5.19
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117083705) is 1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one is CC(=O)c1cccc(-c2nc(NCCCN3CCCC3=O)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1.
What is the InChIKey of 1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is FPIAZTXGAJCEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-18(38)20-5-2-6-21(15-20)25-34-26(32-12-4-14-36-13-3-7-23(36)39)24-27(35-25)37(17-33-24)16-19-8-10-22(11-9-19)28(29,30)31/h2,5-6,8-11,15,17H,3-4,7,12-14,16H2,1H3,(H,32,34,35).
What are the key properties of 1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 536.56 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(3-acetylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117083705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).