5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide

C20H15F2N7O3S — CID 166565105

IUPAC5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide
SMILESNc1nc(SCC(=O)Nc2ccc(O)c(C(=O)Nc3ccc(F)c(F)c3)c2)c2[nH]cnc2n1
InChIInChI=1S/C20H15F2N7O3S/c21-12-3-1-10(6-13(12)22)27-18(32)11-5-9(2-4-14(11)30)26-15(31)7-33-19-16-17(25-8-24-16)28-20(23)29-19/h1-6,8,30H,7H2,(H,26,31)(H,27,32)(H3,23,24,25,28,29)
InChIKeyDHTUWKDZAUTPNK-UHFFFAOYSA-N
MW471.45 g/mol
LogP2.90
Rot. Bonds6

About 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide

5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide (PubChem CID 166565105) has the molecular formula C20H15F2N7O3S and a molecular weight of 471.45 g/mol. Its IUPAC name is 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide
PubChem CID166565105
Molecular FormulaC20H15F2N7O3S
Molecular Weight471.45 g/mol
Exact Mass471.09
IUPAC Name5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide
SMILESNc1nc(SCC(=O)Nc2ccc(O)c(C(=O)Nc3ccc(F)c(F)c3)c2)c2[nH]cnc2n1
InChIInChI=1S/C20H15F2N7O3S/c21-12-3-1-10(6-13(12)22)27-18(32)11-5-9(2-4-14(11)30)26-15(31)7-33-19-16-17(25-8-24-16)28-20(23)29-19/h1-6,8,30H,7H2,(H,26,31)(H,27,32)(H3,23,24,25,28,29)
InChIKeyDHTUWKDZAUTPNK-UHFFFAOYSA-N
XLogP2.90
TPSA158.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 52.90
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-(3,4-difluorophenyl)-2-hydroxybenzamide?
The IUPAC name of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide (CID 166565105) is 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide.
What is the SMILES notation for 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide?
The canonical SMILES for 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide is Nc1nc(SCC(=O)Nc2ccc(O)c(C(=O)Nc3ccc(F)c(F)c3)c2)c2[nH]cnc2n1.
What is the InChIKey of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide?
The InChIKey is DHTUWKDZAUTPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N7O3S/c21-12-3-1-10(6-13(12)22)27-18(32)11-5-9(2-4-14(11)30)26-15(31)7-33-19-16-17(25-8-24-16)28-20(23)29-19/h1-6,8,30H,7H2,(H,26,31)(H,27,32)(H3,23,24,25,28,29).
What are the key properties of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide?
5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide has a molecular weight of 471.45 g/mol, XLogP of 2.90, 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-(3,4-difluorophenyl)-2-hydroxybenzamide is sourced from PubChem (CID 166565105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).