2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide

C22H20FN5O3S — CID 1265635

IUPAC2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H20FN5O3S/c1-26-19-18(20(30)27(2)22(26)31)28(12-14-6-4-3-5-7-14)21(25-19)32-13-17(29)24-16-10-8-15(23)9-11-16/h3-11H,12-13H2,1-2H3,(H,24,29)
InChIKeyHLOXXJUVDHNOPP-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.35
Rot. Bonds6

About 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide

2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 1265635) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID1265635
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Name2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H20FN5O3S/c1-26-19-18(20(30)27(2)22(26)31)28(12-14-6-4-3-5-7-14)21(25-19)32-13-17(29)24-16-10-8-15(23)9-11-16/h3-11H,12-13H2,1-2H3,(H,24,29)
InChIKeyHLOXXJUVDHNOPP-UHFFFAOYSA-N
XLogP2.35
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide (CID 1265635) is 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide is Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is HLOXXJUVDHNOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-26-19-18(20(30)27(2)22(26)31)28(12-14-6-4-3-5-7-14)21(25-19)32-13-17(29)24-16-10-8-15(23)9-11-16/h3-11H,12-13H2,1-2H3,(H,24,29).
What are the key properties of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide?
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 453.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1265635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).