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

C13H10ClN5O2 — CID 169449345

IUPAC3-[2-chloro-6-(methylamino)purin-9-yl]benzoic acid
SMILESCNc1nc(Cl)nc2c1ncn2-c1cccc(C(=O)O)c1
InChIInChI=1S/C13H10ClN5O2/c1-15-10-9-11(18-13(14)17-10)19(6-16-9)8-4-2-3-7(5-8)12(20)21/h2-6H,1H3,(H,20,21)(H,15,17,18)
InChIKeyWLQURJOXOHISNV-UHFFFAOYSA-N
MW303.71 g/mol
LogP2.21
Rot. Bonds3

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

3-[2-chloro-6-(methylamino)purin-9-yl]benzoic acid (PubChem CID 169449345) has the molecular formula C13H10ClN5O2 and a molecular weight of 303.71 g/mol. Its IUPAC name is 3-[2-chloro-6-(methylamino)purin-9-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-chloro-6-(methylamino)purin-9-yl]benzoic acid
PubChem CID169449345
Molecular FormulaC13H10ClN5O2
Molecular Weight303.71 g/mol
Exact Mass303.05
IUPAC Name3-[2-chloro-6-(methylamino)purin-9-yl]benzoic acid
SMILESCNc1nc(Cl)nc2c1ncn2-c1cccc(C(=O)O)c1
InChIInChI=1S/C13H10ClN5O2/c1-15-10-9-11(18-13(14)17-10)19(6-16-9)8-4-2-3-7(5-8)12(20)21/h2-6H,1H3,(H,20,21)(H,15,17,18)
InChIKeyWLQURJOXOHISNV-UHFFFAOYSA-N
XLogP2.21
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(methylamino)purin-9-yl]benzoic acid?
The IUPAC name of 3-[2-chloro-6-(methylamino)purin-9-yl]benzoic acid (CID 169449345) is 3-[2-chloro-6-(methylamino)purin-9-yl]benzoic acid.
What is the SMILES notation for 3-[2-chloro-6-(methylamino)purin-9-yl]benzoic acid?
The canonical SMILES for 3-[2-chloro-6-(methylamino)purin-9-yl]benzoic acid is CNc1nc(Cl)nc2c1ncn2-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-chloro-6-(methylamino)purin-9-yl]benzoic acid?
The InChIKey is WLQURJOXOHISNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O2/c1-15-10-9-11(18-13(14)17-10)19(6-16-9)8-4-2-3-7(5-8)12(20)21/h2-6H,1H3,(H,20,21)(H,15,17,18).
What are the key properties of 3-[2-chloro-6-(methylamino)purin-9-yl]benzoic acid?
3-[2-chloro-6-(methylamino)purin-9-yl]benzoic acid has a molecular weight of 303.71 g/mol, XLogP of 2.21, 3 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]benzoic acid is sourced from PubChem (CID 169449345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).