methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate

C23H22N6O3 — CID 44601548

IUPACmethyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C23H22N6O3/c1-32-23(31)18-9-7-17(8-10-18)11-24-19(30)13-29-15-28-20-21(26-14-27-22(20)29)25-12-16-5-3-2-4-6-16/h2-10,14-15H,11-13H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyGEWZTJIFQGEUKH-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.54
Rot. Bonds8

About methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate (PubChem CID 44601548) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate
PubChem CID44601548
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Namemethyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C23H22N6O3/c1-32-23(31)18-9-7-17(8-10-18)11-24-19(30)13-29-15-28-20-21(26-14-27-22(20)29)25-12-16-5-3-2-4-6-16/h2-10,14-15H,11-13H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyGEWZTJIFQGEUKH-UHFFFAOYSA-N
XLogP2.54
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate (CID 44601548) is methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc1.
What is the InChIKey of methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate?
The InChIKey is GEWZTJIFQGEUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-32-23(31)18-9-7-17(8-10-18)11-24-19(30)13-29-15-28-20-21(26-14-27-22(20)29)25-12-16-5-3-2-4-6-16/h2-10,14-15H,11-13H2,1H3,(H,24,30)(H,25,26,27).
What are the key properties of methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate has a molecular weight of 430.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 44601548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).