2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide

C28H32FN7O3 — CID 178100096

IUPAC2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(Cn2c(=O)n(C3CCN(CC(=O)N(C)C)C3)c3cnc(NCc4ccc(F)cc4)nc32)cc1
InChIInChI=1S/C28H32FN7O3/c1-33(2)25(37)18-34-13-12-22(17-34)36-24-15-31-27(30-14-19-4-8-21(29)9-5-19)32-26(24)35(28(36)38)16-20-6-10-23(39-3)11-7-20/h4-11,15,22H,12-14,16-18H2,1-3H3,(H,30,31,32)
InChIKeyWZOQWFBHIONZKY-UHFFFAOYSA-N
MW533.61 g/mol
LogP2.74
Rot. Bonds9

About 2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide

2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide (PubChem CID 178100096) has the molecular formula C28H32FN7O3 and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
PubChem CID178100096
Molecular FormulaC28H32FN7O3
Molecular Weight533.61 g/mol
Exact Mass533.26
IUPAC Name2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(Cn2c(=O)n(C3CCN(CC(=O)N(C)C)C3)c3cnc(NCc4ccc(F)cc4)nc32)cc1
InChIInChI=1S/C28H32FN7O3/c1-33(2)25(37)18-34-13-12-22(17-34)36-24-15-31-27(30-14-19-4-8-21(29)9-5-19)32-26(24)35(28(36)38)16-20-6-10-23(39-3)11-7-20/h4-11,15,22H,12-14,16-18H2,1-3H3,(H,30,31,32)
InChIKeyWZOQWFBHIONZKY-UHFFFAOYSA-N
XLogP2.74
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 178100075
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-[(4-fluorophenyl)methyl]-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 136580152
7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
CID 178100261
ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
CID 178100051
ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate
CID 46061481
2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 154807730
(3R,4R)-1-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol
CID 174931072
2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 162656444
1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 171487606
N-[(4-ethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 46774662

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide (CID 178100096) is 2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide is COc1ccc(Cn2c(=O)n(C3CCN(CC(=O)N(C)C)C3)c3cnc(NCc4ccc(F)cc4)nc32)cc1.
What is the InChIKey of 2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is WZOQWFBHIONZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O3/c1-33(2)25(37)18-34-13-12-22(17-34)36-24-15-31-27(30-14-19-4-8-21(29)9-5-19)32-26(24)35(28(36)38)16-20-6-10-23(39-3)11-7-20/h4-11,15,22H,12-14,16-18H2,1-3H3,(H,30,31,32).
What are the key properties of 2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide?
2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 533.61 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 178100096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).