3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide

C23H32N6O4S — CID 135456017

IUPAC3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NC2CCN(C)C2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C23H32N6O4S/c1-5-7-18-20-21(29(4)26-18)23(30)25-22(24-20)17-13-16(8-9-19(17)33-12-6-2)34(31,32)27-15-10-11-28(3)14-15/h8-9,13,15,27H,5-7,10-12,14H2,1-4H3,(H,24,25,30)
InChIKeyRXONGMARBTVQDH-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.05
Rot. Bonds9

About 3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide

3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide (PubChem CID 135456017) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide
PubChem CID135456017
Molecular FormulaC23H32N6O4S
Molecular Weight488.61 g/mol
Exact Mass488.22
IUPAC Name3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NC2CCN(C)C2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C23H32N6O4S/c1-5-7-18-20-21(29(4)26-18)23(30)25-22(24-20)17-13-16(8-9-19(17)33-12-6-2)34(31,32)27-15-10-11-28(3)14-15/h8-9,13,15,27H,5-7,10-12,14H2,1-4H3,(H,24,25,30)
InChIKeyRXONGMARBTVQDH-UHFFFAOYSA-N
XLogP2.05
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid
CID 175339662
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
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
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-phenylbenzenesulfonamide
CID 135444494
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate
CID 142642417
2-pyrrolidin-1-ylethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate
CID 142642359
propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate
CID 135566614
3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride
CID 142642384

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide?
The IUPAC name of 3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide (CID 135456017) is 3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide.
What is the SMILES notation for 3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide?
The canonical SMILES for 3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)NC2CCN(C)C2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.
What is the InChIKey of 3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide?
The InChIKey is RXONGMARBTVQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-5-7-18-20-21(29(4)26-18)23(30)25-22(24-20)17-13-16(8-9-19(17)33-12-6-2)34(31,32)27-15-10-11-28(3)14-15/h8-9,13,15,27H,5-7,10-12,14H2,1-4H3,(H,24,25,30).
What are the key properties of 3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide?
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide has a molecular weight of 488.61 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 135456017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).