2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide

C23H21FN4O2S — CID 51369935

IUPAC2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H21FN4O2S/c1-14-4-3-5-16(10-14)12-25-20(29)13-31-23-27-19-11-15(2)26-21(19)22(30)28(23)18-8-6-17(24)7-9-18/h3-11,26H,12-13H2,1-2H3,(H,25,29)
InChIKeyMIQKKRMVRQIVOS-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.88
Rot. Bonds6

About 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide

2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 51369935) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
PubChem CID51369935
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H21FN4O2S/c1-14-4-3-5-16(10-14)12-25-20(29)13-31-23-27-19-11-15(2)26-21(19)22(30)28(23)18-8-6-17(24)7-9-18/h3-11,26H,12-13H2,1-2H3,(H,25,29)
InChIKeyMIQKKRMVRQIVOS-UHFFFAOYSA-N
XLogP3.88
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 51369929
N-[(2,4-difluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364060
N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927333
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 50927342
N-[(3,4-dimethylphenyl)methyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51368352
N-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363945
N-(4-fluorophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927251
N-(3-acetylphenyl)-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927359
N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927316
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 50927366
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 51364157
N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364009

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide (CID 51369935) is 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide is Cc1cccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is MIQKKRMVRQIVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-14-4-3-5-16(10-14)12-25-20(29)13-31-23-27-19-11-15(2)26-21(19)22(30)28(23)18-8-6-17(24)7-9-18/h3-11,26H,12-13H2,1-2H3,(H,25,29).
What are the key properties of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide?
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 436.51 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 51369935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).