methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate

C21H16FN5O3S — CID 3741514

IUPACmethyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2F)nc2nc[nH]c12
InChIInChI=1S/C21H16FN5O3S/c1-30-21(29)13-7-3-5-9-15(13)25-16(28)10-31-20-17-19(24-11-23-17)26-18(27-20)12-6-2-4-8-14(12)22/h2-9,11H,10H2,1H3,(H,25,28)(H,23,24,26,27)
InChIKeyRKEGSCGCAZJDSO-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3741514) has the molecular formula C21H16FN5O3S and a molecular weight of 437.46 g/mol. Its IUPAC name is methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3741514
Molecular FormulaC21H16FN5O3S
Molecular Weight437.46 g/mol
Exact Mass437.10
IUPAC Namemethyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2F)nc2nc[nH]c12
InChIInChI=1S/C21H16FN5O3S/c1-30-21(29)13-7-3-5-9-15(13)25-16(28)10-31-20-17-19(24-11-23-17)26-18(27-20)12-6-2-4-8-14(12)22/h2-9,11H,10H2,1H3,(H,25,28)(H,23,24,26,27)
InChIKeyRKEGSCGCAZJDSO-UHFFFAOYSA-N
XLogP3.68
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate 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 methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate (CID 3741514) is methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2F)nc2nc[nH]c12.
What is the InChIKey of methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is RKEGSCGCAZJDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3S/c1-30-21(29)13-7-3-5-9-15(13)25-16(28)10-31-20-17-19(24-11-23-17)26-18(27-20)12-6-2-4-8-14(12)22/h2-9,11H,10H2,1H3,(H,25,28)(H,23,24,26,27).
What are the key properties of methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 437.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3741514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).