3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide

C29H27N7O4 — CID 135514651

IUPAC3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3c2nc(C)n3Cc2ccccc2)c1
InChIInChI=1S/C29H27N7O4/c1-17-32-24-26(36(17)16-18-8-5-4-6-9-18)33-29(39-21-11-7-10-20(14-21)28(38)35(2)3)34-27(24)40-23-15-19(25(30)31)12-13-22(23)37/h4-15,37H,16H2,1-3H3,(H3,30,31)
InChIKeyIKOPFZLRBYCQSH-UHFFFAOYSA-N
MW537.58 g/mol
LogP4.46
Rot. Bonds8

About 3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide

3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide (PubChem CID 135514651) has the molecular formula C29H27N7O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is 3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide
PubChem CID135514651
Molecular FormulaC29H27N7O4
Molecular Weight537.58 g/mol
Exact Mass537.21
IUPAC Name3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3c2nc(C)n3Cc2ccccc2)c1
InChIInChI=1S/C29H27N7O4/c1-17-32-24-26(36(17)16-18-8-5-4-6-9-18)33-29(39-21-11-7-10-20(14-21)28(38)35(2)3)34-27(24)40-23-15-19(25(30)31)12-13-22(23)37/h4-15,37H,16H2,1-3H3,(H3,30,31)
InChIKeyIKOPFZLRBYCQSH-UHFFFAOYSA-N
XLogP4.46
TPSA152.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide 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 3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide (CID 135514651) is 3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3c2nc(C)n3Cc2ccccc2)c1.
What is the InChIKey of 3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide?
The InChIKey is IKOPFZLRBYCQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O4/c1-17-32-24-26(36(17)16-18-8-5-4-6-9-18)33-29(39-21-11-7-10-20(14-21)28(38)35(2)3)34-27(24)40-23-15-19(25(30)31)12-13-22(23)37/h4-15,37H,16H2,1-3H3,(H3,30,31).
What are the key properties of 3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide?
3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide has a molecular weight of 537.58 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-benzyl-6-(5-carbamimidoyl-2-hydroxyphenoxy)-8-methylpurin-2-yl]oxy-N,N-dimethylbenzamide is sourced from PubChem (CID 135514651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).