2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide

C32H32FN7O4 — CID 17071902

IUPAC2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide
SMILESCn1c(=O)c2c(nc(N3CCN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C32H32FN7O4/c1-36-29-28(30(42)37(2)32(36)43)40(20-22-8-10-23(33)11-9-22)31(35-29)39-18-16-38(17-19-39)21-27(41)34-24-12-14-26(15-13-24)44-25-6-4-3-5-7-25/h3-15H,16-21H2,1-2H3,(H,34,41)
InChIKeyYIQOFJFXGRYUMB-UHFFFAOYSA-N
MW597.65 g/mol
LogP3.17
Rot. Bonds8

About 2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide

2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 17071902) has the molecular formula C32H32FN7O4 and a molecular weight of 597.65 g/mol. Its IUPAC name is 2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide
PubChem CID17071902
Molecular FormulaC32H32FN7O4
Molecular Weight597.65 g/mol
Exact Mass597.25
IUPAC Name2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide
SMILESCn1c(=O)c2c(nc(N3CCN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C32H32FN7O4/c1-36-29-28(30(42)37(2)32(36)43)40(20-22-8-10-23(33)11-9-22)31(35-29)39-18-16-38(17-19-39)21-27(41)34-24-12-14-26(15-13-24)44-25-6-4-3-5-7-25/h3-15H,16-21H2,1-2H3,(H,34,41)
InChIKeyYIQOFJFXGRYUMB-UHFFFAOYSA-N
XLogP3.17
TPSA106.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.65
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
8-Cyclopentylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336827
8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336847
3-[(1S)-1-(5-fluoro-1-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione
CID 145956999
3-[(1S)-2-(1-acetylpiperidin-4-yl)-1-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione
CID 145972671
3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione
CID 155522755
3-[(1S)-1-(6-fluoro-1-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione
CID 162665739
7-(2-hydroxy-3-(o-tolyloxy)propyl)-3-methyl-8-(4-phenylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 662512
7-(2-Methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 663594
8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 664288

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide (CID 17071902) is 2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide is Cn1c(=O)c2c(nc(N3CCN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is YIQOFJFXGRYUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O4/c1-36-29-28(30(42)37(2)32(36)43)40(20-22-8-10-23(33)11-9-22)31(35-29)39-18-16-38(17-19-39)21-27(41)34-24-12-14-26(15-13-24)44-25-6-4-3-5-7-25/h3-15H,16-21H2,1-2H3,(H,34,41).
What are the key properties of 2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide?
2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 597.65 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 17071902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).