4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide

C23H26N8O — CID 10296337

IUPAC4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide
SMILESCCCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(N)nc21
InChIInChI=1S/C23H26N8O/c1-2-3-12-31-14-27-19-20(29-23(25)30-21(19)31)26-13-15-8-10-16(11-9-15)22(32)28-18-7-5-4-6-17(18)24/h4-11,14H,2-3,12-13,24H2,1H3,(H,28,32)(H3,25,26,29,30)
InChIKeyUFBIQEAFJOHPCC-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.66
Rot. Bonds8

About 4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide

4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide (PubChem CID 10296337) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide
PubChem CID10296337
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide
SMILESCCCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(N)nc21
InChIInChI=1S/C23H26N8O/c1-2-3-12-31-14-27-19-20(29-23(25)30-21(19)31)26-13-15-8-10-16(11-9-15)22(32)28-18-7-5-4-6-17(18)24/h4-11,14H,2-3,12-13,24H2,1H3,(H,28,32)(H3,25,26,29,30)
InChIKeyUFBIQEAFJOHPCC-UHFFFAOYSA-N
XLogP3.66
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide (CID 10296337) is 4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide is CCCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(N)nc21.
What is the InChIKey of 4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is UFBIQEAFJOHPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-2-3-12-31-14-27-19-20(29-23(25)30-21(19)31)26-13-15-8-10-16(11-9-15)22(32)28-18-7-5-4-6-17(18)24/h4-11,14H,2-3,12-13,24H2,1H3,(H,28,32)(H3,25,26,29,30).
What are the key properties of 4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide?
4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 430.52 g/mol, XLogP of 3.66, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 10296337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).