4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile

C18H18FN5O2S — CID 3152491

IUPAC4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
SMILESCn1c(=O)c2c(nc(SCCCC#N)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C18H18FN5O2S/c1-22-15-14(16(25)23(2)18(22)26)24(11-12-7-3-4-8-13(12)19)17(21-15)27-10-6-5-9-20/h3-4,7-8H,5-6,10-11H2,1-2H3
InChIKeyGSDIPVFJRICBLL-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.02
Rot. Bonds6

About 4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile

4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile (PubChem CID 3152491) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
PubChem CID3152491
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
SMILESCn1c(=O)c2c(nc(SCCCC#N)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C18H18FN5O2S/c1-22-15-14(16(25)23(2)18(22)26)24(11-12-7-3-4-8-13(12)19)17(21-15)27-10-6-5-9-20/h3-4,7-8H,5-6,10-11H2,1-2H3
InChIKeyGSDIPVFJRICBLL-UHFFFAOYSA-N
XLogP2.02
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
B-Raf IN 14
CID 985658
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
Stk237441
CID 2785128
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-7-methyl-, (E)-
CID 6448754
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028
8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
CID 747947
1,3-Dimethyl-8-(methylamino)-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 783993

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile?
The IUPAC name of 4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile (CID 3152491) is 4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile?
The canonical SMILES for 4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile is Cn1c(=O)c2c(nc(SCCCC#N)n2Cc2ccccc2F)n(C)c1=O.
What is the InChIKey of 4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile?
The InChIKey is GSDIPVFJRICBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-22-15-14(16(25)23(2)18(22)26)24(11-12-7-3-4-8-13(12)19)17(21-15)27-10-6-5-9-20/h3-4,7-8H,5-6,10-11H2,1-2H3.
What are the key properties of 4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile?
4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile has a molecular weight of 387.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile is sourced from PubChem (CID 3152491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).