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

C21H16BrFN4O2S — CID 27371577

IUPACN-(4-bromo-2-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C21H16BrFN4O2S/c1-27-20(29)19-18(14(10-24-19)12-5-3-2-4-6-12)26-21(27)30-11-17(28)25-16-8-7-13(22)9-15(16)23/h2-10,24H,11H2,1H3,(H,25,28)
InChIKeyGJTXWCRTBFDZKM-UHFFFAOYSA-N
MW487.35 g/mol
LogP4.56
Rot. Bonds5

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

N-(4-bromo-2-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 27371577) has the molecular formula C21H16BrFN4O2S and a molecular weight of 487.35 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID27371577
Molecular FormulaC21H16BrFN4O2S
Molecular Weight487.35 g/mol
Exact Mass486.02
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C21H16BrFN4O2S/c1-27-20(29)19-18(14(10-24-19)12-5-3-2-4-6-12)26-21(27)30-11-17(28)25-16-8-7-13(22)9-15(16)23/h2-10,24H,11H2,1H3,(H,25,28)
InChIKeyGJTXWCRTBFDZKM-UHFFFAOYSA-N
XLogP4.56
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 27371577) is N-(4-bromo-2-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-bromo-2-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2c(-c3ccccc3)c[nH]c2c1=O.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is GJTXWCRTBFDZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4O2S/c1-27-20(29)19-18(14(10-24-19)12-5-3-2-4-6-12)26-21(27)30-11-17(28)25-16-8-7-13(22)9-15(16)23/h2-10,24H,11H2,1H3,(H,25,28).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 487.35 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 27371577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).