3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid

C21H26N6O6S — CID 175339662

IUPAC3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CN(C(=O)O)C4)ccc3OCC)nc12
InChIInChI=1S/C21H26N6O6S/c1-4-6-15-17-18(26(3)24-15)20(28)23-19(22-17)14-9-13(7-8-16(14)33-5-2)34(31,32)25-12-10-27(11-12)21(29)30/h7-9,12,25H,4-6,10-11H2,1-3H3,(H,29,30)(H,22,23,28)
InChIKeyRXLZAGQVIZYSBB-UHFFFAOYSA-N
MW490.54 g/mol
LogP1.32
Rot. Bonds8

About 3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid

3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid (PubChem CID 175339662) has the molecular formula C21H26N6O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid
PubChem CID175339662
Molecular FormulaC21H26N6O6S
Molecular Weight490.54 g/mol
Exact Mass490.16
IUPAC Name3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CN(C(=O)O)C4)ccc3OCC)nc12
InChIInChI=1S/C21H26N6O6S/c1-4-6-15-17-18(26(3)24-15)20(28)23-19(22-17)14-9-13(7-8-16(14)33-5-2)34(31,32)25-12-10-27(11-12)21(29)30/h7-9,12,25H,4-6,10-11H2,1-3H3,(H,29,30)(H,22,23,28)
InChIKeyRXLZAGQVIZYSBB-UHFFFAOYSA-N
XLogP1.32
TPSA159.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-phenylbenzenesulfonamide
CID 135444494
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-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide
CID 135456017
ethyl 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 135529005
4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 135881416
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
1-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]propane-1,2-dione
CID 162360816
butanedioic acid;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135545942
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-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;2-hydroxypropanoic acid
CID 135474472
5-[2-ethoxy-5-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135949536

Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid?
The IUPAC name of 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) is 3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CN(C(=O)O)C4)ccc3OCC)nc12.
What is the InChIKey of 3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid?
The InChIKey is RXLZAGQVIZYSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O6S/c1-4-6-15-17-18(26(3)24-15)20(28)23-19(22-17)14-9-13(7-8-16(14)33-5-2)34(31,32)25-12-10-27(11-12)21(29)30/h7-9,12,25H,4-6,10-11H2,1-3H3,(H,29,30)(H,22,23,28).
What are the key properties of 3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid?
3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid has a molecular weight of 490.54 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid is sourced from PubChem (CID 175339662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).