1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one

C23H28F3N7O — CID 117088721

IUPAC1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCCN3CCCC3=O)nc21
InChIInChI=1S/C23H28F3N7O/c1-15(2)33-14-29-19-20(28-13-16-6-3-7-17(12-16)23(24,25)26)30-22(31-21(19)33)27-9-5-11-32-10-4-8-18(32)34/h3,6-7,12,14-15H,4-5,8-11,13H2,1-2H3,(H2,27,28,30,31)
InChIKeyLMOJIBPYIWMLDR-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.46
Rot. Bonds9

About 1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117088721) has the molecular formula C23H28F3N7O and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117088721
Molecular FormulaC23H28F3N7O
Molecular Weight475.52 g/mol
Exact Mass475.23
IUPAC Name1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCCN3CCCC3=O)nc21
InChIInChI=1S/C23H28F3N7O/c1-15(2)33-14-29-19-20(28-13-16-6-3-7-17(12-16)23(24,25)26)30-22(31-21(19)33)27-9-5-11-32-10-4-8-18(32)34/h3,6-7,12,14-15H,4-5,8-11,13H2,1-2H3,(H2,27,28,30,31)
InChIKeyLMOJIBPYIWMLDR-UHFFFAOYSA-N
XLogP4.46
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117085414
1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090692
1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080647
1-[3-[[9-phenyl-2-(pyridin-3-ylmethylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117092103
2-N-ethyl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117093283
1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081557
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216
1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117080093
1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
CID 117079929
1-[3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117084974
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 68603913

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one (CID 117088721) is 1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one is CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCCN3CCCC3=O)nc21.
What is the InChIKey of 1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is LMOJIBPYIWMLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O/c1-15(2)33-14-29-19-20(28-13-16-6-3-7-17(12-16)23(24,25)26)30-22(31-21(19)33)27-9-5-11-32-10-4-8-18(32)34/h3,6-7,12,14-15H,4-5,8-11,13H2,1-2H3,(H2,27,28,30,31).
What are the key properties of 1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 475.52 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117088721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).