3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C24H33N5O4S — CID 135530572

IUPAC3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCc1nn(C[C@@H]2CCCN2C)c2c(=O)[nH]c(-c3cc(S(C)(=O)=O)ccc3OCC(C)C)nc12
InChIInChI=1S/C24H33N5O4S/c1-6-19-21-22(29(27-19)13-16-8-7-11-28(16)4)24(30)26-23(25-21)18-12-17(34(5,31)32)9-10-20(18)33-14-15(2)3/h9-10,12,15-16H,6-8,11,13-14H2,1-5H3,(H,25,26,30)/t16-/m0/s1
InChIKeyQHCIJIWDKIAJKV-INIZCTEOSA-N
MW487.63 g/mol
LogP2.88
Rot. Bonds8

About 3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135530572) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135530572
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Name3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCc1nn(C[C@@H]2CCCN2C)c2c(=O)[nH]c(-c3cc(S(C)(=O)=O)ccc3OCC(C)C)nc12
InChIInChI=1S/C24H33N5O4S/c1-6-19-21-22(29(27-19)13-16-8-7-11-28(16)4)24(30)26-23(25-21)18-12-17(34(5,31)32)9-10-20(18)33-14-15(2)3/h9-10,12,15-16H,6-8,11,13-14H2,1-5H3,(H,25,26,30)/t16-/m0/s1
InChIKeyQHCIJIWDKIAJKV-INIZCTEOSA-N
XLogP2.88
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135532871
5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 142170299
3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135837636
5-[2-ethoxy-5-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155668774
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
CID 158520781
2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 161119515
3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135987361
5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135738539
N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
CID 158520784
N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
CID 158520740
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135530572) is 3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCc1nn(C[C@@H]2CCCN2C)c2c(=O)[nH]c(-c3cc(S(C)(=O)=O)ccc3OCC(C)C)nc12.
What is the InChIKey of 3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QHCIJIWDKIAJKV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-6-19-21-22(29(27-19)13-16-8-7-11-28(16)4)24(30)26-23(25-21)18-12-17(34(5,31)32)9-10-20(18)33-14-15(2)3/h9-10,12,15-16H,6-8,11,13-14H2,1-5H3,(H,25,26,30)/t16-/m0/s1.
What are the key properties of 3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 487.63 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135530572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).