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

C18H17ClFN5O2S — CID 2948513

IUPAC4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
SMILESCn1c(=O)c2c(nc(SCCCC#N)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C18H17ClFN5O2S/c1-23-15-14(16(26)24(2)18(23)27)25(17(22-15)28-9-4-3-8-21)10-11-12(19)6-5-7-13(11)20/h5-7H,3-4,9-10H2,1-2H3
InChIKeyDUYSWWLXBSKAEN-UHFFFAOYSA-N
MW421.89 g/mol
LogP2.67
Rot. Bonds6

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

4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile (PubChem CID 2948513) has the molecular formula C18H17ClFN5O2S and a molecular weight of 421.89 g/mol. Its IUPAC name is 4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
PubChem CID2948513
Molecular FormulaC18H17ClFN5O2S
Molecular Weight421.89 g/mol
Exact Mass421.08
IUPAC Name4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
SMILESCn1c(=O)c2c(nc(SCCCC#N)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C18H17ClFN5O2S/c1-23-15-14(16(26)24(2)18(23)27)25(17(22-15)28-9-4-3-8-21)10-11-12(19)6-5-7-13(11)20/h5-7H,3-4,9-10H2,1-2H3
InChIKeyDUYSWWLXBSKAEN-UHFFFAOYSA-N
XLogP2.67
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 52.67
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

3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile
CID 3957895
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 4563313
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione
CID 71029713
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
7-[(2-chloro-6-fluorophenyl)methyl]-8-(4-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 4539202
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 126476368
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 22331701
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 89203897
1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 16855045
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
CID 40622651
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 3408644

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile?
The IUPAC name of 4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile (CID 2948513) is 4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile?
The canonical SMILES for 4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile is Cn1c(=O)c2c(nc(SCCCC#N)n2Cc2c(F)cccc2Cl)n(C)c1=O.
What is the InChIKey of 4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile?
The InChIKey is DUYSWWLXBSKAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2S/c1-23-15-14(16(26)24(2)18(23)27)25(17(22-15)28-9-4-3-8-21)10-11-12(19)6-5-7-13(11)20/h5-7H,3-4,9-10H2,1-2H3.
What are the key properties of 4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile?
4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile has a molecular weight of 421.89 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile is sourced from PubChem (CID 2948513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).