2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone

C22H21N7OS — CID 10224700

IUPAC2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
SMILESO=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H21N7OS/c30-21(28-12-10-27(11-13-28)18-8-4-5-9-23-18)19(16-6-2-1-3-7-16)29-15-24-20-17(22(29)31)14-25-26-20/h1-9,14-15,19H,10-13H2,(H,25,26)
InChIKeyOWNAJBIJXLFCEG-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.82
Rot. Bonds4

About 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone

2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 10224700) has the molecular formula C22H21N7OS and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
PubChem CID10224700
Molecular FormulaC22H21N7OS
Molecular Weight431.53 g/mol
Exact Mass431.15
IUPAC Name2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
SMILESO=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H21N7OS/c30-21(28-12-10-27(11-13-28)18-8-4-5-9-23-18)19(16-6-2-1-3-7-16)29-15-24-20-17(22(29)31)14-25-26-20/h1-9,14-15,19H,10-13H2,(H,25,26)
InChIKeyOWNAJBIJXLFCEG-UHFFFAOYSA-N
XLogP2.82
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The IUPAC name of 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 10224700) is 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
What is the SMILES notation for 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The canonical SMILES for 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The InChIKey is OWNAJBIJXLFCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7OS/c30-21(28-12-10-27(11-13-28)18-8-4-5-9-23-18)19(16-6-2-1-3-7-16)29-15-24-20-17(22(29)31)14-25-26-20/h1-9,14-15,19H,10-13H2,(H,25,26).
What are the key properties of 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 431.53 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 10224700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).