6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H19N5O2S — CID 136934133

IUPAC6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C22H19N5O2S/c1-14(21(29)26-12-11-15-7-5-6-10-18(15)26)30-22-24-19-17(20(28)25-22)13-23-27(19)16-8-3-2-4-9-16/h2-10,13-14H,11-12H2,1H3,(H,24,25,28)
InChIKeyNBTRVVHRTBUWAM-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.18
Rot. Bonds4

About 6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136934133) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136934133
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C22H19N5O2S/c1-14(21(29)26-12-11-15-7-5-6-10-18(15)26)30-22-24-19-17(20(28)25-22)13-23-27(19)16-8-3-2-4-9-16/h2-10,13-14H,11-12H2,1H3,(H,24,25,28)
InChIKeyNBTRVVHRTBUWAM-UHFFFAOYSA-N
XLogP3.18
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135585171
6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135500472
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 137309590
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 135842976
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
(2S)-N-(2-methylsulfanylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135953956
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide
CID 135930587
N-(methylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135623648
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 16507663
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 137300103
(2S)-N-(4-methoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135954460
(2R)-N-(2-fluorophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135881183

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136934133) is 6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)N1CCc2ccccc21.
What is the InChIKey of 6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NBTRVVHRTBUWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-14(21(29)26-12-11-15-7-5-6-10-18(15)26)30-22-24-19-17(20(28)25-22)13-23-27(19)16-8-3-2-4-9-16/h2-10,13-14H,11-12H2,1H3,(H,24,25,28).
What are the key properties of 6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 417.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136934133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).