N-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C21H17FN4O2S — CID 27371546

IUPACN-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C21H17FN4O2S/c1-26-20(28)19-18(16(11-23-19)13-5-3-2-4-6-13)25-21(26)29-12-17(27)24-15-9-7-14(22)8-10-15/h2-11,23H,12H2,1H3,(H,24,27)
InChIKeyIAOLFYSMLNNVOY-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.80
Rot. Bonds5

About N-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 27371546) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID27371546
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC NameN-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C21H17FN4O2S/c1-26-20(28)19-18(16(11-23-19)13-5-3-2-4-6-13)25-21(26)29-12-17(27)24-15-9-7-14(22)8-10-15/h2-11,23H,12H2,1H3,(H,24,27)
InChIKeyIAOLFYSMLNNVOY-UHFFFAOYSA-N
XLogP3.80
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 27371546) is N-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O.
What is the InChIKey of N-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is IAOLFYSMLNNVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-26-20(28)19-18(16(11-23-19)13-5-3-2-4-6-13)25-21(26)29-12-17(27)24-15-9-7-14(22)8-10-15/h2-11,23H,12H2,1H3,(H,24,27).
What are the key properties of N-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 408.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 27371546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).