1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one

C23H21N5OS — CID 16507663

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
SMILESCC(Sc1ncnc2c1cnn2-c1ccccc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H21N5OS/c1-16(23(29)27-13-7-9-17-8-5-6-12-20(17)27)30-22-19-14-26-28(21(19)24-15-25-22)18-10-3-2-4-11-18/h2-6,8,10-12,14-16H,7,9,13H2,1H3
InChIKeyJQMRTBCKGPDMIQ-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.28
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one (PubChem CID 16507663) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
PubChem CID16507663
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
SMILESCC(Sc1ncnc2c1cnn2-c1ccccc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H21N5OS/c1-16(23(29)27-13-7-9-17-8-5-6-12-20(17)27)30-22-19-14-26-28(21(19)24-15-25-22)18-10-3-2-4-11-18/h2-6,8,10-12,14-16H,7,9,13H2,1H3
InChIKeyJQMRTBCKGPDMIQ-UHFFFAOYSA-N
XLogP4.28
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 18079062
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 9291521
6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136934133
1-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 18140324
(2R)-N-carbamoyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 2639659
N-ethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18199092
N-(4-fluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18078079
N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 3168223
N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 16507562
(2R)-N-(3-acetylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7300369
S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate
CID 88782245
1-(2,3-dihydroindol-1-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropan-1-one
CID 18123827

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one (CID 16507663) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one is CC(Sc1ncnc2c1cnn2-c1ccccc1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The InChIKey is JQMRTBCKGPDMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-16(23(29)27-13-7-9-17-8-5-6-12-20(17)27)30-22-19-14-26-28(21(19)24-15-25-22)18-10-3-2-4-11-18/h2-6,8,10-12,14-16H,7,9,13H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one has a molecular weight of 415.52 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one is sourced from PubChem (CID 16507663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).