2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide

C28H30F3N7O3 — CID 178100075

IUPAC2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(Cn2c(=O)n(C3CCN(CC(=O)N(C)C)C3)c3cnc(Nc4ccc(C(F)(F)F)cc4)nc32)cc1
InChIInChI=1S/C28H30F3N7O3/c1-35(2)24(39)17-36-13-12-21(16-36)38-23-14-32-26(33-20-8-6-19(7-9-20)28(29,30)31)34-25(23)37(27(38)40)15-18-4-10-22(41-3)11-5-18/h4-11,14,21H,12-13,15-17H2,1-3H3,(H,32,33,34)
InChIKeyLCYGRTUWDUORQU-UHFFFAOYSA-N
MW569.59 g/mol
LogP3.75
Rot. Bonds8

About 2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide

2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide (PubChem CID 178100075) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
PubChem CID178100075
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Name2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(Cn2c(=O)n(C3CCN(CC(=O)N(C)C)C3)c3cnc(Nc4ccc(C(F)(F)F)cc4)nc32)cc1
InChIInChI=1S/C28H30F3N7O3/c1-35(2)24(39)17-36-13-12-21(16-36)38-23-14-32-26(33-20-8-6-19(7-9-20)28(29,30)31)34-25(23)37(27(38)40)15-18-4-10-22(41-3)11-5-18/h4-11,14,21H,12-13,15-17H2,1-3H3,(H,32,33,34)
InChIKeyLCYGRTUWDUORQU-UHFFFAOYSA-N
XLogP3.75
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 178100096
7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
CID 178099985
tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate
CID 178100038
N,N-dimethyl-2-[4-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]acetamide
CID 95809880
2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one
CID 178100225
N,N-dimethyl-2-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]acetamide
CID 95831468
N-(4-methoxyphenyl)-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridazine-3-carboxamide
CID 41247941
2-[4-[4-[[8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 59612607
N-ethyl-2-(4-methoxyphenyl)-N-methyl-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42836023
2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 69231676
7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
CID 178100261
N-(4-methoxyphenyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 46632227

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide (CID 178100075) is 2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide is COc1ccc(Cn2c(=O)n(C3CCN(CC(=O)N(C)C)C3)c3cnc(Nc4ccc(C(F)(F)F)cc4)nc32)cc1.
What is the InChIKey of 2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is LCYGRTUWDUORQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-35(2)24(39)17-36-13-12-21(16-36)38-23-14-32-26(33-20-8-6-19(7-9-20)28(29,30)31)34-25(23)37(27(38)40)15-18-4-10-22(41-3)11-5-18/h4-11,14,21H,12-13,15-17H2,1-3H3,(H,32,33,34).
What are the key properties of 2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide?
2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 569.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 178100075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).