ethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone

C20H25N5O2S — CID 142117485

IUPACethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
SMILESCC.O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCC(O)C1
InChIInChI=1S/C18H19N5O2S.C2H6/c24-13-7-4-8-22(10-13)17(25)15(12-5-2-1-3-6-12)23-11-19-16-14(18(23)26)9-20-21-16;1-2/h1-3,5-6,9,11,13,15,24H,4,7-8,10H2,(H,20,21);1-2H3
InChIKeyLNGMLEMXQHHSKG-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.09
Rot. Bonds3

About ethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone

ethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 142117485) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is ethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Nameethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
PubChem CID142117485
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Nameethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
SMILESCC.O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCC(O)C1
InChIInChI=1S/C18H19N5O2S.C2H6/c24-13-7-4-8-22(10-13)17(25)15(12-5-2-1-3-6-12)23-11-19-16-14(18(23)26)9-20-21-16;1-2/h1-3,5-6,9,11,13,15,24H,4,7-8,10H2,(H,20,21);1-2H3
InChIKeyLNGMLEMXQHHSKG-UHFFFAOYSA-N
XLogP3.09
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 9945949
1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 10160790
1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 10177885
1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 10274007
1-Azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-ethanone
CID 10292421
(2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 155553401
5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 169109601
5-[1-(4-fluorophenyl)-2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 169109604
2-Phenyl-(4-thioxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)acetic Acid
CID 9814425
N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 9945358
1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 9947506
2-phenyl-1-piperidin-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 9968455

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The IUPAC name of ethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 142117485) is ethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
What is the SMILES notation for ethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The canonical SMILES for ethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is CC.O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCC(O)C1.
What is the InChIKey of ethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The InChIKey is LNGMLEMXQHHSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S.C2H6/c24-13-7-4-8-22(10-13)17(25)15(12-5-2-1-3-6-12)23-11-19-16-14(18(23)26)9-20-21-16;1-2/h1-3,5-6,9,11,13,15,24H,4,7-8,10H2,(H,20,21);1-2H3.
What are the key properties of ethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
ethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 399.52 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 142117485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).