5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide

C20H16FN7O3S — CID 166565209

IUPAC5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide
SMILESNc1nc(SCC(=O)Nc2ccc(O)c(C(=O)Nc3ccc(F)cc3)c2)c2[nH]cnc2n1
InChIInChI=1S/C20H16FN7O3S/c21-10-1-3-11(4-2-10)26-18(31)13-7-12(5-6-14(13)29)25-15(30)8-32-19-16-17(24-9-23-16)27-20(22)28-19/h1-7,9,29H,8H2,(H,25,30)(H,26,31)(H3,22,23,24,27,28)
InChIKeyWMJXVFDUTAFHDD-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.76
Rot. Bonds6

About 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide

5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide (PubChem CID 166565209) has the molecular formula C20H16FN7O3S and a molecular weight of 453.46 g/mol. Its IUPAC name is 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide
PubChem CID166565209
Molecular FormulaC20H16FN7O3S
Molecular Weight453.46 g/mol
Exact Mass453.10
IUPAC Name5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide
SMILESNc1nc(SCC(=O)Nc2ccc(O)c(C(=O)Nc3ccc(F)cc3)c2)c2[nH]cnc2n1
InChIInChI=1S/C20H16FN7O3S/c21-10-1-3-11(4-2-10)26-18(31)13-7-12(5-6-14(13)29)25-15(30)8-32-19-16-17(24-9-23-16)27-20(22)28-19/h1-7,9,29H,8H2,(H,25,30)(H,26,31)(H3,22,23,24,27,28)
InChIKeyWMJXVFDUTAFHDD-UHFFFAOYSA-N
XLogP2.76
TPSA158.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide?
The IUPAC name of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide (CID 166565209) is 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide.
What is the SMILES notation for 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide?
The canonical SMILES for 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide is Nc1nc(SCC(=O)Nc2ccc(O)c(C(=O)Nc3ccc(F)cc3)c2)c2[nH]cnc2n1.
What is the InChIKey of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide?
The InChIKey is WMJXVFDUTAFHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O3S/c21-10-1-3-11(4-2-10)26-18(31)13-7-12(5-6-14(13)29)25-15(30)8-32-19-16-17(24-9-23-16)27-20(22)28-19/h1-7,9,29H,8H2,(H,25,30)(H,26,31)(H3,22,23,24,27,28).
What are the key properties of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide?
5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide has a molecular weight of 453.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide is sourced from PubChem (CID 166565209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).