1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone

C19H13Br2N5OS — CID 135422740

IUPAC1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone
SMILES[H]/N=c1\c2cn[nH]c2nc(SCC(=O)c2ccc(Br)cc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H13Br2N5OS/c20-12-3-1-11(2-4-12)16(27)10-28-19-24-18-15(9-23-25-18)17(22)26(19)14-7-5-13(21)6-8-14/h1-9,22H,10H2,(H,23,25)/b22-17+
InChIKeyALSUNFOVWRJLKM-OQKWZONESA-N
MW519.22 g/mol
LogP4.73
Rot. Bonds5

About 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone

1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone (PubChem CID 135422740) has the molecular formula C19H13Br2N5OS and a molecular weight of 519.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone
PubChem CID135422740
Molecular FormulaC19H13Br2N5OS
Molecular Weight519.22 g/mol
Exact Mass516.92
IUPAC Name1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone
SMILES[H]/N=c1\c2cn[nH]c2nc(SCC(=O)c2ccc(Br)cc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H13Br2N5OS/c20-12-3-1-11(2-4-12)16(27)10-28-19-24-18-15(9-23-25-18)17(22)26(19)14-7-5-13(21)6-8-14/h1-9,22H,10H2,(H,23,25)/b22-17+
InChIKeyALSUNFOVWRJLKM-OQKWZONESA-N
XLogP4.73
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.22
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone (CID 135422740) is 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone is [H]/N=c1\c2cn[nH]c2nc(SCC(=O)c2ccc(Br)cc2)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone?
The InChIKey is ALSUNFOVWRJLKM-OQKWZONESA-N. The full InChI is InChI=1S/C19H13Br2N5OS/c20-12-3-1-11(2-4-12)16(27)10-28-19-24-18-15(9-23-25-18)17(22)26(19)14-7-5-13(21)6-8-14/h1-9,22H,10H2,(H,23,25)/b22-17+.
What are the key properties of 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone has a molecular weight of 519.22 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]ethanone is sourced from PubChem (CID 135422740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).