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

C20H22ClFN4O2S — CID 51370036

IUPACN-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
SMILESCSc1nc2cc(C)n(CC(=O)Nc3cc(F)ccc3Cl)c2c(=O)n1CC(C)C
InChIInChI=1S/C20H22ClFN4O2S/c1-11(2)9-26-19(28)18-16(24-20(26)29-4)7-12(3)25(18)10-17(27)23-15-8-13(22)5-6-14(15)21/h5-8,11H,9-10H2,1-4H3,(H,23,27)
InChIKeyCEAGGLYQTYCJLA-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.32
Rot. Bonds6

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

N-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide (PubChem CID 51370036) has the molecular formula C20H22ClFN4O2S and a molecular weight of 436.94 g/mol. Its IUPAC name is N-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
PubChem CID51370036
Molecular FormulaC20H22ClFN4O2S
Molecular Weight436.94 g/mol
Exact Mass436.11
IUPAC NameN-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
SMILESCSc1nc2cc(C)n(CC(=O)Nc3cc(F)ccc3Cl)c2c(=O)n1CC(C)C
InChIInChI=1S/C20H22ClFN4O2S/c1-11(2)9-26-19(28)18-16(24-20(26)29-4)7-12(3)25(18)10-17(27)23-15-8-13(22)5-6-14(15)21/h5-8,11H,9-10H2,1-4H3,(H,23,27)
InChIKeyCEAGGLYQTYCJLA-UHFFFAOYSA-N
XLogP4.32
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.32
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-(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
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-(4-acetamidophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370035
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-(2-chloro-4-fluorophenyl)-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)acetamide
CID 53019645
N-(2,5-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1075082
N-(2,5-difluorophenyl)-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)acetamide
CID 46860787
2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid
CID 95916421
N-(2-chloro-5-fluorophenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 51363052

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide (CID 51370036) is N-(2-chloro-5-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-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide is CSc1nc2cc(C)n(CC(=O)Nc3cc(F)ccc3Cl)c2c(=O)n1CC(C)C.
What is the InChIKey of N-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The InChIKey is CEAGGLYQTYCJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2S/c1-11(2)9-26-19(28)18-16(24-20(26)29-4)7-12(3)25(18)10-17(27)23-15-8-13(22)5-6-14(15)21/h5-8,11H,9-10H2,1-4H3,(H,23,27).
What are the key properties of N-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
N-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide has a molecular weight of 436.94 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 51370036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).