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

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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).