5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile

C21H18N6O2S — CID 118537794

IUPAC5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1ncc(-c2nc3ncnc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3[nH]2)s1
InChIInChI=1S/C21H18N6O2S/c1-12-23-10-17(30-12)20-26-19-18(24-11-25-21(19)27-20)13-2-3-16(14(8-13)9-22)29-15-4-6-28-7-5-15/h2-3,8,10-11,15H,4-7H2,1H3,(H,24,25,26,27)
InChIKeyCZXZYURUDZVFID-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.88
Rot. Bonds4

About 5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile

5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537794) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537794
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1ncc(-c2nc3ncnc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3[nH]2)s1
InChIInChI=1S/C21H18N6O2S/c1-12-23-10-17(30-12)20-26-19-18(24-11-25-21(19)27-20)13-2-3-16(14(8-13)9-22)29-15-4-6-28-7-5-15/h2-3,8,10-11,15H,4-7H2,1H3,(H,24,25,26,27)
InChIKeyCZXZYURUDZVFID-UHFFFAOYSA-N
XLogP3.88
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile 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 5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537794) is 5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile is Cc1ncc(-c2nc3ncnc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3[nH]2)s1.
What is the InChIKey of 5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is CZXZYURUDZVFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-12-23-10-17(30-12)20-26-19-18(24-11-25-21(19)27-20)13-2-3-16(14(8-13)9-22)29-15-4-6-28-7-5-15/h2-3,8,10-11,15H,4-7H2,1H3,(H,24,25,26,27).
What are the key properties of 5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 418.48 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(2-methyl-1,3-thiazol-5-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).