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

C20H22BrFN4O2S — CID 51369986

IUPACN-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
SMILESCSc1nc2cc(C)n(CC(=O)Nc3ccc(Br)cc3F)c2c(=O)n1CC(C)C
InChIInChI=1S/C20H22BrFN4O2S/c1-11(2)9-26-19(28)18-16(24-20(26)29-4)7-12(3)25(18)10-17(27)23-15-6-5-13(21)8-14(15)22/h5-8,11H,9-10H2,1-4H3,(H,23,27)
InChIKeyPHUJBDZLIMRFHU-UHFFFAOYSA-N
MW481.39 g/mol
LogP4.42
Rot. Bonds6

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

N-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide (PubChem CID 51369986) has the molecular formula C20H22BrFN4O2S and a molecular weight of 481.39 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
PubChem CID51369986
Molecular FormulaC20H22BrFN4O2S
Molecular Weight481.39 g/mol
Exact Mass480.06
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
SMILESCSc1nc2cc(C)n(CC(=O)Nc3ccc(Br)cc3F)c2c(=O)n1CC(C)C
InChIInChI=1S/C20H22BrFN4O2S/c1-11(2)9-26-19(28)18-16(24-20(26)29-4)7-12(3)25(18)10-17(27)23-15-6-5-13(21)8-14(15)22/h5-8,11H,9-10H2,1-4H3,(H,23,27)
InChIKeyPHUJBDZLIMRFHU-UHFFFAOYSA-N
XLogP4.42
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dichlorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370064
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-acetamidophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370035
N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370019
N-(2-chloro-3-pyridinyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370047
2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 51370000
N-[(3,4-dimethylphenyl)methyl]-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370058
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
CID 91908727
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082
N-(4-bromo-2-fluorophenyl)-2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199367
N-(4-bromo-2-fluorophenyl)-2-(5,7-dimethyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 17251346
N-(4-bromo-2-fluorophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182558

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide (CID 51369986) is N-(4-bromo-2-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-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide is CSc1nc2cc(C)n(CC(=O)Nc3ccc(Br)cc3F)c2c(=O)n1CC(C)C.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The InChIKey is PHUJBDZLIMRFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN4O2S/c1-11(2)9-26-19(28)18-16(24-20(26)29-4)7-12(3)25(18)10-17(27)23-15-6-5-13(21)8-14(15)22/h5-8,11H,9-10H2,1-4H3,(H,23,27).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide has a molecular weight of 481.39 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 51369986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).