4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid

C25H24N8O2 — CID 177372080

IUPAC4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid
SMILESNc1ncnc2c1ncn2Cc1ccc(-c2cn(CCCCc3ccc(C(=O)O)cc3)nn2)cc1
InChIInChI=1S/C25H24N8O2/c26-23-22-24(28-15-27-23)32(16-29-22)13-18-6-8-19(9-7-18)21-14-33(31-30-21)12-2-1-3-17-4-10-20(11-5-17)25(34)35/h4-11,14-16H,1-3,12-13H2,(H,34,35)(H2,26,27,28)
InChIKeyRDPKZCLWSCAQQC-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.44
Rot. Bonds9

About 4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid

4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid (PubChem CID 177372080) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid
PubChem CID177372080
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid
SMILESNc1ncnc2c1ncn2Cc1ccc(-c2cn(CCCCc3ccc(C(=O)O)cc3)nn2)cc1
InChIInChI=1S/C25H24N8O2/c26-23-22-24(28-15-27-23)32(16-29-22)13-18-6-8-19(9-7-18)21-14-33(31-30-21)12-2-1-3-17-4-10-20(11-5-17)25(34)35/h4-11,14-16H,1-3,12-13H2,(H,34,35)(H2,26,27,28)
InChIKeyRDPKZCLWSCAQQC-UHFFFAOYSA-N
XLogP3.44
TPSA137.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid?
The IUPAC name of 4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid (CID 177372080) is 4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid?
The canonical SMILES for 4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid is Nc1ncnc2c1ncn2Cc1ccc(-c2cn(CCCCc3ccc(C(=O)O)cc3)nn2)cc1.
What is the InChIKey of 4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid?
The InChIKey is RDPKZCLWSCAQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c26-23-22-24(28-15-27-23)32(16-29-22)13-18-6-8-19(9-7-18)21-14-33(31-30-21)12-2-1-3-17-4-10-20(11-5-17)25(34)35/h4-11,14-16H,1-3,12-13H2,(H,34,35)(H2,26,27,28).
What are the key properties of 4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid?
4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid has a molecular weight of 468.52 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid is sourced from PubChem (CID 177372080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).