1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

C19H21N5OS — CID 1173306

IUPAC1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCC1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C19H21N5OS/c1-14-7-9-23(10-8-14)17(25)12-26-19-16-11-22-24(18(16)20-13-21-19)15-5-3-2-4-6-15/h2-6,11,13-14H,7-10,12H2,1H3
InChIKeyJHLOHCUUKWBALP-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.17
Rot. Bonds4

About 1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 1173306) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID1173306
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCC1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C19H21N5OS/c1-14-7-9-23(10-8-14)17(25)12-26-19-16-11-22-24(18(16)20-13-21-19)15-5-3-2-4-6-15/h2-6,11,13-14H,7-10,12H2,1H3
InChIKeyJHLOHCUUKWBALP-UHFFFAOYSA-N
XLogP3.17
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1445395
1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 18079062
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 24567807
1-(4-methylpiperidin-1-yl)-2-quinazolin-4-ylsulfanylethanone
CID 2378987
2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1445221
N-cyclohexyl-N-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653467
2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 18554469
N,N-diethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 862680
ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18561783
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916
1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 46913729

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (CID 1173306) is 1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is CC1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is JHLOHCUUKWBALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-14-7-9-23(10-8-14)17(25)12-26-19-16-11-22-24(18(16)20-13-21-19)15-5-3-2-4-6-15/h2-6,11,13-14H,7-10,12H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 367.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 1173306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).