9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine

C9H8ClN7S — CID 164513208

IUPAC9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine
SMILESNc1nc(N)c2ncn(Cc3csc(Cl)n3)c2n1
InChIInChI=1S/C9H8ClN7S/c10-8-14-4(2-18-8)1-17-3-13-5-6(11)15-9(12)16-7(5)17/h2-3H,1H2,(H4,11,12,15,16)
InChIKeyQGSVLNUQBAPFJD-UHFFFAOYSA-N
MW281.73 g/mol
LogP1.15
Rot. Bonds2

About 9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine

9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine (PubChem CID 164513208) has the molecular formula C9H8ClN7S and a molecular weight of 281.73 g/mol. Its IUPAC name is 9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine
PubChem CID164513208
Molecular FormulaC9H8ClN7S
Molecular Weight281.73 g/mol
Exact Mass281.03
IUPAC Name9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine
SMILESNc1nc(N)c2ncn(Cc3csc(Cl)n3)c2n1
InChIInChI=1S/C9H8ClN7S/c10-8-14-4(2-18-8)1-17-3-13-5-6(11)15-9(12)16-7(5)17/h2-3H,1H2,(H4,11,12,15,16)
InChIKeyQGSVLNUQBAPFJD-UHFFFAOYSA-N
XLogP1.15
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.73
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine 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 9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine?
The IUPAC name of 9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine (CID 164513208) is 9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine.
What is the SMILES notation for 9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine?
The canonical SMILES for 9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine is Nc1nc(N)c2ncn(Cc3csc(Cl)n3)c2n1.
What is the InChIKey of 9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine?
The InChIKey is QGSVLNUQBAPFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN7S/c10-8-14-4(2-18-8)1-17-3-13-5-6(11)15-9(12)16-7(5)17/h2-3H,1H2,(H4,11,12,15,16).
What are the key properties of 9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine?
9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine has a molecular weight of 281.73 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chloro-1,3-thiazol-4-yl)methyl]purine-2,6-diamine is sourced from PubChem (CID 164513208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).