4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid

C15H13ClN6O3 — CID 22987935

IUPAC4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid
SMILESNc1nc(Cl)c2ncn(CCC(=O)Nc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C15H13ClN6O3/c16-12-11-13(21-15(17)20-12)22(7-18-11)6-5-10(23)19-9-3-1-8(2-4-9)14(24)25/h1-4,7H,5-6H2,(H,19,23)(H,24,25)(H2,17,20,21)
InChIKeyRTZJYEPHJPJPQK-UHFFFAOYSA-N
MW360.76 g/mol
LogP1.79
Rot. Bonds5

About 4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid

4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid (PubChem CID 22987935) has the molecular formula C15H13ClN6O3 and a molecular weight of 360.76 g/mol. Its IUPAC name is 4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid
PubChem CID22987935
Molecular FormulaC15H13ClN6O3
Molecular Weight360.76 g/mol
Exact Mass360.07
IUPAC Name4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid
SMILESNc1nc(Cl)c2ncn(CCC(=O)Nc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C15H13ClN6O3/c16-12-11-13(21-15(17)20-12)22(7-18-11)6-5-10(23)19-9-3-1-8(2-4-9)14(24)25/h1-4,7H,5-6H2,(H,19,23)(H,24,25)(H2,17,20,21)
InChIKeyRTZJYEPHJPJPQK-UHFFFAOYSA-N
XLogP1.79
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
CID 135515441
6-chloro-9-pentylpurin-2-amine
CID 139201177
acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate
CID 136500306
4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid
CID 19584106
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777
4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide
CID 167011162
6-chloro-9-pent-4-ynylpurin-2-amine
CID 125495382
tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate
CID 10501256
N-(4-aminophenyl)-3-(benzimidazol-1-yl)propanamide
CID 16781831
6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine
CID 14408836
2-(2,6-dichloropurin-9-yl)-N-(4-methylsulfinylphenyl)acetamide
CID 177001298
2-[2-(2-amino-6-chloropurin-9-yl)ethyl](114C)propane-1,3-diol
CID 10516417

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid?
The IUPAC name of 4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid (CID 22987935) is 4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid is Nc1nc(Cl)c2ncn(CCC(=O)Nc3ccc(C(=O)O)cc3)c2n1.
What is the InChIKey of 4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid?
The InChIKey is RTZJYEPHJPJPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O3/c16-12-11-13(21-15(17)20-12)22(7-18-11)6-5-10(23)19-9-3-1-8(2-4-9)14(24)25/h1-4,7H,5-6H2,(H,19,23)(H,24,25)(H2,17,20,21).
What are the key properties of 4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid?
4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid has a molecular weight of 360.76 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 22987935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).