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

C26H29N5O2S — CID 142117539

IUPACethane;1-(4-hydroxy-4-phenylpiperidin-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)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C24H23N5O2S.C2H6/c30-22(28-13-11-24(31,12-14-28)18-9-5-2-6-10-18)20(17-7-3-1-4-8-17)29-16-25-21-19(23(29)32)15-26-27-21;1-2/h1-10,15-16,20,31H,11-14H2,(H,26,27);1-2H3
InChIKeyUTNYODVZLPVCDG-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.61
Rot. Bonds4

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

ethane;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 142117539) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is ethane;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Nameethane;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
PubChem CID142117539
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Nameethane;1-(4-hydroxy-4-phenylpiperidin-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)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C24H23N5O2S.C2H6/c30-22(28-13-11-24(31,12-14-28)18-9-5-2-6-10-18)20(17-7-3-1-4-8-17)29-16-25-21-19(23(29)32)15-26-27-21;1-2/h1-10,15-16,20,31H,11-14H2,(H,26,27);1-2H3
InChIKeyUTNYODVZLPVCDG-UHFFFAOYSA-N
XLogP4.61
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.61
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-(azepan-1-yl)-2-(3-hydroxyphenyl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 9951979
1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 10160790
1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 10165122
1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 10274007
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
2-phenyl-1-(4-phenylpiperidin-1-yl)-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 10113472
N-ethyl-2-phenyl-N-propan-2-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 10155155
1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 10225609
1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 10227168
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 10271309

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The IUPAC name of ethane;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 142117539) is ethane;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
What is the SMILES notation for ethane;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The canonical SMILES for ethane;1-(4-hydroxy-4-phenylpiperidin-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)N1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of ethane;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The InChIKey is UTNYODVZLPVCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S.C2H6/c30-22(28-13-11-24(31,12-14-28)18-9-5-2-6-10-18)20(17-7-3-1-4-8-17)29-16-25-21-19(23(29)32)15-26-27-21;1-2/h1-10,15-16,20,31H,11-14H2,(H,26,27);1-2H3.
What are the key properties of ethane;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
ethane;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 475.62 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 142117539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).