3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide

C15H15ClN6O — CID 169490981

IUPAC3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2cnc3c(NC)nc(Cl)nc32)c1
InChIInChI=1S/C15H15ClN6O/c1-17-12-11-13(21-15(16)20-12)22(8-19-11)7-9-4-3-5-10(6-9)14(23)18-2/h3-6,8H,7H2,1-2H3,(H,18,23)(H,17,20,21)
InChIKeyCRLYUORNSDIKQL-UHFFFAOYSA-N
MW330.78 g/mol
LogP1.93
Rot. Bonds4

About 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide

3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide (PubChem CID 169490981) has the molecular formula C15H15ClN6O and a molecular weight of 330.78 g/mol. Its IUPAC name is 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide
PubChem CID169490981
Molecular FormulaC15H15ClN6O
Molecular Weight330.78 g/mol
Exact Mass330.10
IUPAC Name3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2cnc3c(NC)nc(Cl)nc32)c1
InChIInChI=1S/C15H15ClN6O/c1-17-12-11-13(21-15(16)20-12)22(8-19-11)7-9-4-3-5-10(6-9)14(23)18-2/h3-6,8H,7H2,1-2H3,(H,18,23)(H,17,20,21)
InChIKeyCRLYUORNSDIKQL-UHFFFAOYSA-N
XLogP1.93
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide 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-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide (CID 169490981) is 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2cnc3c(NC)nc(Cl)nc32)c1.
What is the InChIKey of 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide?
The InChIKey is CRLYUORNSDIKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O/c1-17-12-11-13(21-15(16)20-12)22(8-19-11)7-9-4-3-5-10(6-9)14(23)18-2/h3-6,8H,7H2,1-2H3,(H,18,23)(H,17,20,21).
What are the key properties of 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide?
3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide has a molecular weight of 330.78 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 169490981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).