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

C22H19F2N5O3S — CID 1493325

IUPAC2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3F)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H19F2N5O3S/c1-27-19-18(20(31)28(2)22(27)32)29(11-13-6-4-3-5-7-13)21(26-19)33-12-17(30)25-16-9-8-14(23)10-15(16)24/h3-10H,11-12H2,1-2H3,(H,25,30)
InChIKeyMFLSMTQMWLGNKF-UHFFFAOYSA-N
MW471.49 g/mol
LogP2.49
Rot. Bonds6

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

2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide (PubChem CID 1493325) has the molecular formula C22H19F2N5O3S and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide
PubChem CID1493325
Molecular FormulaC22H19F2N5O3S
Molecular Weight471.49 g/mol
Exact Mass471.12
IUPAC Name2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3F)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H19F2N5O3S/c1-27-19-18(20(31)28(2)22(27)32)29(11-13-6-4-3-5-7-13)21(26-19)33-12-17(30)25-16-9-8-14(23)10-15(16)24/h3-10H,11-12H2,1-2H3,(H,25,30)
InChIKeyMFLSMTQMWLGNKF-UHFFFAOYSA-N
XLogP2.49
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.49
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-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide (CID 1493325) is 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide is Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3F)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide?
The InChIKey is MFLSMTQMWLGNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3S/c1-27-19-18(20(31)28(2)22(27)32)29(11-13-6-4-3-5-7-13)21(26-19)33-12-17(30)25-16-9-8-14(23)10-15(16)24/h3-10H,11-12H2,1-2H3,(H,25,30).
What are the key properties of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide?
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide has a molecular weight of 471.49 g/mol, XLogP of 2.49, 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-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 1493325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).