N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide

C17H17F2N5O3S — CID 50841638

IUPACN-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
SMILESCn1c(=O)c2nc(SCCC(=O)Nc3cc(F)cc(F)c3)n(C)c2n(C)c1=O
InChIInChI=1S/C17H17F2N5O3S/c1-22-14-13(15(26)24(3)17(27)23(14)2)21-16(22)28-5-4-12(25)20-11-7-9(18)6-10(19)8-11/h6-8H,4-5H2,1-3H3,(H,20,25)
InChIKeyGDWZYXFPVNCBIS-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.37
Rot. Bonds5

About N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide

N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide (PubChem CID 50841638) has the molecular formula C17H17F2N5O3S and a molecular weight of 409.42 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
PubChem CID50841638
Molecular FormulaC17H17F2N5O3S
Molecular Weight409.42 g/mol
Exact Mass409.10
IUPAC NameN-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
SMILESCn1c(=O)c2nc(SCCC(=O)Nc3cc(F)cc(F)c3)n(C)c2n(C)c1=O
InChIInChI=1S/C17H17F2N5O3S/c1-22-14-13(15(26)24(3)17(27)23(14)2)21-16(22)28-5-4-12(25)20-11-7-9(18)6-10(19)8-11/h6-8H,4-5H2,1-3H3,(H,20,25)
InChIKeyGDWZYXFPVNCBIS-UHFFFAOYSA-N
XLogP1.37
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841666
N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841664
N-(3-methylphenyl)-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287593
8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione
CID 134065116
methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843127
N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841761
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841715
N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287650
N-[(2-ethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841518
N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide
CID 50841542
3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 50841566
4-(6-fluoro-3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide
CID 142437463

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The IUPAC name of N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide (CID 50841638) is N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The canonical SMILES for N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide is Cn1c(=O)c2nc(SCCC(=O)Nc3cc(F)cc(F)c3)n(C)c2n(C)c1=O.
What is the InChIKey of N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The InChIKey is GDWZYXFPVNCBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O3S/c1-22-14-13(15(26)24(3)17(27)23(14)2)21-16(22)28-5-4-12(25)20-11-7-9(18)6-10(19)8-11/h6-8H,4-5H2,1-3H3,(H,20,25).
What are the key properties of N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide has a molecular weight of 409.42 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide is sourced from PubChem (CID 50841638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).