N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide

C20H23FN4O2S — CID 51370019

IUPACN-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
SMILESCSc1nc2cc(C)n(CC(=O)Nc3cccc(F)c3)c2c(=O)n1CC(C)C
InChIInChI=1S/C20H23FN4O2S/c1-12(2)10-25-19(27)18-16(23-20(25)28-4)8-13(3)24(18)11-17(26)22-15-7-5-6-14(21)9-15/h5-9,12H,10-11H2,1-4H3,(H,22,26)
InChIKeyXNAIGSUMKQMSQG-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.66
Rot. Bonds6

About N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide

N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide (PubChem CID 51370019) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
PubChem CID51370019
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC NameN-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
SMILESCSc1nc2cc(C)n(CC(=O)Nc3cccc(F)c3)c2c(=O)n1CC(C)C
InChIInChI=1S/C20H23FN4O2S/c1-12(2)10-25-19(27)18-16(23-20(25)28-4)8-13(3)24(18)11-17(26)22-15-7-5-6-14(21)9-15/h5-9,12H,10-11H2,1-4H3,(H,22,26)
InChIKeyXNAIGSUMKQMSQG-UHFFFAOYSA-N
XLogP3.66
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 51370000
N-(4-acetamidophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370035
N-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370036
N-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51369986
N-(2-chloro-3-pyridinyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370047
N-(2,5-dichlorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370064
N-[(3,4-dimethylphenyl)methyl]-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370058
2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide
CID 53019616
2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid
CID 95916421
N-(3-fluorophenyl)-2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]acetamide
CID 20890530
2-(3,3-dimethylbutan-2-ylamino)-N-(3-fluorophenyl)acetamide
CID 115626967
2-[2,5-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]-N-(3-fluorophenyl)acetamide
CID 53155222

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide (CID 51370019) is N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide is CSc1nc2cc(C)n(CC(=O)Nc3cccc(F)c3)c2c(=O)n1CC(C)C.
What is the InChIKey of N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The InChIKey is XNAIGSUMKQMSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-12(2)10-25-19(27)18-16(23-20(25)28-4)8-13(3)24(18)11-17(26)22-15-7-5-6-14(21)9-15/h5-9,12H,10-11H2,1-4H3,(H,22,26).
What are the key properties of N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide has a molecular weight of 402.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 51370019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).