6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H19N5OS — CID 137248397

IUPAC6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSCC1CCCN1c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H19N5OS/c1-24-11-13-8-5-9-21(13)17-19-15-14(16(23)20-17)10-18-22(15)12-6-3-2-4-7-12/h2-4,6-7,10,13H,5,8-9,11H2,1H3,(H,19,20,23)
InChIKeyJTFTYBWGAGQHAS-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.44
Rot. Bonds4

About 6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137248397) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137248397
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSCC1CCCN1c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H19N5OS/c1-24-11-13-8-5-9-21(13)17-19-15-14(16(23)20-17)10-18-22(15)12-6-3-2-4-7-12/h2-4,6-7,10,13H,5,8-9,11H2,1H3,(H,19,20,23)
InChIKeyJTFTYBWGAGQHAS-UHFFFAOYSA-N
XLogP2.44
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(phenoxymethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137263067
6-[(3S)-3-hydroxypiperidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136757975
6-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136757977
1-phenyl-6-piperazin-1-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136991240
6-(2-oxopiperidin-1-yl)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136991244
6-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275458
6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137266314
6-[2-(oxolan-2-yl)morpholin-4-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166216929
6-(cyclopropylmethylamino)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167962667
6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166217841
6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137269886
6-[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137267483

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137248397) is 6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSCC1CCCN1c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JTFTYBWGAGQHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-24-11-13-8-5-9-21(13)17-19-15-14(16(23)20-17)10-18-22(15)12-6-3-2-4-7-12/h2-4,6-7,10,13H,5,8-9,11H2,1H3,(H,19,20,23).
What are the key properties of 6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 341.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137248397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).