2-(2-anilino-6-chloropurin-9-yl)acetic acid

C13H10ClN5O2 — CID 19036012

IUPAC2-(2-anilino-6-chloropurin-9-yl)acetic acid
SMILESO=C(O)Cn1cnc2c(Cl)nc(Nc3ccccc3)nc21
InChIInChI=1S/C13H10ClN5O2/c14-11-10-12(19(7-15-10)6-9(20)21)18-13(17-11)16-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,20,21)(H,16,17,18)
InChIKeyLHHNAEKUTNJWIW-UHFFFAOYSA-N
MW303.71 g/mol
LogP2.31
Rot. Bonds4

About 2-(2-anilino-6-chloropurin-9-yl)acetic acid

2-(2-anilino-6-chloropurin-9-yl)acetic acid (PubChem CID 19036012) has the molecular formula C13H10ClN5O2 and a molecular weight of 303.71 g/mol. Its IUPAC name is 2-(2-anilino-6-chloropurin-9-yl)acetic acid.

Molecular Properties

Compound Name2-(2-anilino-6-chloropurin-9-yl)acetic acid
PubChem CID19036012
Molecular FormulaC13H10ClN5O2
Molecular Weight303.71 g/mol
Exact Mass303.05
IUPAC Name2-(2-anilino-6-chloropurin-9-yl)acetic acid
SMILESO=C(O)Cn1cnc2c(Cl)nc(Nc3ccccc3)nc21
InChIInChI=1S/C13H10ClN5O2/c14-11-10-12(19(7-15-10)6-9(20)21)18-13(17-11)16-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,20,21)(H,16,17,18)
InChIKeyLHHNAEKUTNJWIW-UHFFFAOYSA-N
XLogP2.31
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-chloro-2-fluoropurin-9-yl)acetic acid
CID 86049987
9-benzyl-2-N-phenylpurine-2,6-diamine
CID 18332798
(2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 121230672
tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate
CID 10501256
2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid
CID 53319028
1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone
CID 170775423
9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine
CID 18474767
2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol
CID 70019999
1-[2-(6-amino-2-anilinopurin-9-yl)ethyl]pyrrolidin-2-one
CID 117093175
2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid
CID 70118113
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117082595

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-6-chloropurin-9-yl)acetic acid?
The IUPAC name of 2-(2-anilino-6-chloropurin-9-yl)acetic acid (CID 19036012) is 2-(2-anilino-6-chloropurin-9-yl)acetic acid.
What is the SMILES notation for 2-(2-anilino-6-chloropurin-9-yl)acetic acid?
The canonical SMILES for 2-(2-anilino-6-chloropurin-9-yl)acetic acid is O=C(O)Cn1cnc2c(Cl)nc(Nc3ccccc3)nc21.
What is the InChIKey of 2-(2-anilino-6-chloropurin-9-yl)acetic acid?
The InChIKey is LHHNAEKUTNJWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O2/c14-11-10-12(19(7-15-10)6-9(20)21)18-13(17-11)16-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,20,21)(H,16,17,18).
What are the key properties of 2-(2-anilino-6-chloropurin-9-yl)acetic acid?
2-(2-anilino-6-chloropurin-9-yl)acetic acid has a molecular weight of 303.71 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-6-chloropurin-9-yl)acetic acid is sourced from PubChem (CID 19036012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).