3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile

C17H16ClN5O2S — CID 3957895

IUPAC3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile
SMILESCn1c(=O)c2c(nc(SCCC#N)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C17H16ClN5O2S/c1-21-14-13(15(24)22(2)17(21)25)23(16(20-14)26-9-5-8-19)10-11-6-3-4-7-12(11)18/h3-4,6-7H,5,9-10H2,1-2H3
InChIKeyCIYTXQHHKSVQMW-UHFFFAOYSA-N
MW389.87 g/mol
LogP2.14
Rot. Bonds5

About 3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile

3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile (PubChem CID 3957895) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is 3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile
PubChem CID3957895
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC Name3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile
SMILESCn1c(=O)c2c(nc(SCCC#N)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C17H16ClN5O2S/c1-21-14-13(15(24)22(2)17(21)25)23(16(20-14)26-9-5-8-19)10-11-6-3-4-7-12(11)18/h3-4,6-7H,5,9-10H2,1-2H3
InChIKeyCIYTXQHHKSVQMW-UHFFFAOYSA-N
XLogP2.14
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile?
The IUPAC name of 3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile (CID 3957895) is 3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile is Cn1c(=O)c2c(nc(SCCC#N)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile?
The InChIKey is CIYTXQHHKSVQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c1-21-14-13(15(24)22(2)17(21)25)23(16(20-14)26-9-5-8-19)10-11-6-3-4-7-12(11)18/h3-4,6-7H,5,9-10H2,1-2H3.
What are the key properties of 3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile?
3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile has a molecular weight of 389.87 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile is sourced from PubChem (CID 3957895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).