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

C19H13BrClN5OS — CID 135422741

IUPAC2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILES[H]/N=c1\c2cn[nH]c2nc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H13BrClN5OS/c20-12-3-7-14(8-4-12)26-17(22)15-9-23-25-18(15)24-19(26)28-10-16(27)11-1-5-13(21)6-2-11/h1-9,22H,10H2,(H,23,25)/b22-17+
InChIKeyDGGJCCUTXKCBMH-OQKWZONESA-N
MW474.77 g/mol
LogP4.62
Rot. Bonds5

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

2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (PubChem CID 135422741) has the molecular formula C19H13BrClN5OS and a molecular weight of 474.77 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
PubChem CID135422741
Molecular FormulaC19H13BrClN5OS
Molecular Weight474.77 g/mol
Exact Mass472.97
IUPAC Name2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILES[H]/N=c1\c2cn[nH]c2nc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H13BrClN5OS/c20-12-3-7-14(8-4-12)26-17(22)15-9-23-25-18(15)24-19(26)28-10-16(27)11-1-5-13(21)6-2-11/h1-9,22H,10H2,(H,23,25)/b22-17+
InChIKeyDGGJCCUTXKCBMH-OQKWZONESA-N
XLogP4.62
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.77
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (CID 135422741) is 2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is [H]/N=c1\c2cn[nH]c2nc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is DGGJCCUTXKCBMH-OQKWZONESA-N. The full InChI is InChI=1S/C19H13BrClN5OS/c20-12-3-7-14(8-4-12)26-17(22)15-9-23-25-18(15)24-19(26)28-10-16(27)11-1-5-13(21)6-2-11/h1-9,22H,10H2,(H,23,25)/b22-17+.
What are the key properties of 2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 474.77 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-imino-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 135422741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).