3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid

C14H12ClN5O2 — CID 171621037

IUPAC3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid
SMILESCNc1nc(Cl)nc2c1ncn2Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H12ClN5O2/c1-16-11-10-12(19-14(15)18-11)20(7-17-10)6-8-3-2-4-9(5-8)13(21)22/h2-5,7H,6H2,1H3,(H,21,22)(H,16,18,19)
InChIKeyMOPVQCPNFIFWKC-UHFFFAOYSA-N
MW317.74 g/mol
LogP2.27
Rot. Bonds4

About 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid

3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid (PubChem CID 171621037) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid
PubChem CID171621037
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Name3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid
SMILESCNc1nc(Cl)nc2c1ncn2Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H12ClN5O2/c1-16-11-10-12(19-14(15)18-11)20(7-17-10)6-8-3-2-4-9(5-8)13(21)22/h2-5,7H,6H2,1H3,(H,21,22)(H,16,18,19)
InChIKeyMOPVQCPNFIFWKC-UHFFFAOYSA-N
XLogP2.27
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[(2-Chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid
CID 16746121
3-[4-[[[2-[(4-Aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
CID 21362586
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
Methyl 3-(7~{h}-Purin-6-Ylcarbamoyl)benzoate
CID 123132879
4-[[2-Chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 163215940
3-[2-Chloranyl-6-(methylamino)purin-9-yl]benzoic acid
CID 169449345
3-[[2-Chloranyl-6-(methylamino)purin-9-yl]methyl]benzamide
CID 169449355
[4-[[2-Chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanol
CID 169449358
Methyl 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoate
CID 169490978
3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-~{N}-methyl-benzamide
CID 169490981
methyl 4-(7H-purin-6-ylamino)benzoate
CID 756646
Methyl 4-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-ylamino)benzoate
CID 16021727

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid (CID 171621037) is 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid is CNc1nc(Cl)nc2c1ncn2Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid?
The InChIKey is MOPVQCPNFIFWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2/c1-16-11-10-12(19-14(15)18-11)20(7-17-10)6-8-3-2-4-9(5-8)13(21)22/h2-5,7H,6H2,1H3,(H,21,22)(H,16,18,19).
What are the key properties of 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid?
3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid has a molecular weight of 317.74 g/mol, XLogP of 2.27, 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]benzoic acid is sourced from PubChem (CID 171621037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).