5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C25H35N5O4S — CID 142170299

IUPAC5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)CC)cc1-c1nc2c(CCC)nn(CC3CCCN3C)c2c(=O)[nH]1
InChIInChI=1S/C25H35N5O4S/c1-5-9-20-22-23(30(28-20)16-17-10-8-13-29(17)4)25(31)27-24(26-22)19-15-18(35(32,33)7-3)11-12-21(19)34-14-6-2/h11-12,15,17H,5-10,13-14,16H2,1-4H3,(H,26,27,31)
InChIKeyXOXARIASSUMZOW-UHFFFAOYSA-N
MW501.65 g/mol
LogP3.42
Rot. Bonds10

About 5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 142170299) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID142170299
Molecular FormulaC25H35N5O4S
Molecular Weight501.65 g/mol
Exact Mass501.24
IUPAC Name5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)CC)cc1-c1nc2c(CCC)nn(CC3CCCN3C)c2c(=O)[nH]1
InChIInChI=1S/C25H35N5O4S/c1-5-9-20-22-23(30(28-20)16-17-10-8-13-29(17)4)25(31)27-24(26-22)19-15-18(35(32,33)7-3)11-12-21(19)34-14-6-2/h11-12,15,17H,5-10,13-14,16H2,1-4H3,(H,26,27,31)
InChIKeyXOXARIASSUMZOW-UHFFFAOYSA-N
XLogP3.42
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.42
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
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
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
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
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide
CID 135456017
5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139983349
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
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,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoic acid
CID 135452935
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-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 142170299) is 5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCOc1ccc(S(=O)(=O)CC)cc1-c1nc2c(CCC)nn(CC3CCCN3C)c2c(=O)[nH]1.
What is the InChIKey of 5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is XOXARIASSUMZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-5-9-20-22-23(30(28-20)16-17-10-8-13-29(17)4)25(31)27-24(26-22)19-15-18(35(32,33)7-3)11-12-21(19)34-14-6-2/h11-12,15,17H,5-10,13-14,16H2,1-4H3,(H,26,27,31).
What are the key properties of 5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 501.65 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 142170299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).