6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid

C20H18N5O2+ — CID 123354551

IUPAC6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid
SMILESO=C(O)c1nc(NCC(c2ccccc2)c2ccccc2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C20H17N5O2/c26-20(27)19-24-17(16-18(25-19)23-12-22-16)21-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,26,27)(H2,21,22,23,24,25)/p+1
InChIKeyPNWLSMXJLMTMQJ-UHFFFAOYSA-O
MW360.40 g/mol
LogP2.71
Rot. Bonds6

About 6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid

6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid (PubChem CID 123354551) has the molecular formula C20H18N5O2+ and a molecular weight of 360.40 g/mol. Its IUPAC name is 6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid
PubChem CID123354551
Molecular FormulaC20H18N5O2+
Molecular Weight360.40 g/mol
Exact Mass360.15
IUPAC Name6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid
SMILESO=C(O)c1nc(NCC(c2ccccc2)c2ccccc2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C20H17N5O2/c26-20(27)19-24-17(16-18(25-19)23-12-22-16)21-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,26,27)(H2,21,22,23,24,25)/p+1
InChIKeyPNWLSMXJLMTMQJ-UHFFFAOYSA-O
XLogP2.71
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid?
The IUPAC name of 6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid (CID 123354551) is 6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid.
What is the SMILES notation for 6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid?
The canonical SMILES for 6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid is O=C(O)c1nc(NCC(c2ccccc2)c2ccccc2)c2[nH]c[nH+]c2n1.
What is the InChIKey of 6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid?
The InChIKey is PNWLSMXJLMTMQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N5O2/c26-20(27)19-24-17(16-18(25-19)23-12-22-16)21-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,26,27)(H2,21,22,23,24,25)/p+1.
What are the key properties of 6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid?
6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid has a molecular weight of 360.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid is sourced from PubChem (CID 123354551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).