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

C22H30N6O4S — CID 135949536

IUPAC5-[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
SMILES[2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(S(=O)(=O)c2ccc(OCC)c(-c3nc4c(CCC)nn(C)c4c(=O)[nH]3)c2)C1([2H])[2H]
InChIInChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)/i10D2,11D2,12D2,13D2
InChIKeyBNRNXUUZRGQAQC-BGKXKQMNSA-N
MW482.64 g/mol
LogP1.61
Rot. Bonds7

About 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

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 (PubChem CID 135949536) has the molecular formula C22H30N6O4S and a molecular weight of 482.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID135949536
Molecular FormulaC22H30N6O4S
Molecular Weight482.64 g/mol
Exact Mass482.26
IUPAC Name5-[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
SMILES[2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(S(=O)(=O)c2ccc(OCC)c(-c3nc4c(CCC)nn(C)c4c(=O)[nH]3)c2)C1([2H])[2H]
InChIInChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)/i10D2,11D2,12D2,13D2
InChIKeyBNRNXUUZRGQAQC-BGKXKQMNSA-N
XLogP1.61
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 135444791
5-[2-ethoxy-5-[4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 169437714
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
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-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
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-(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
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
5-[2-ethoxy-5-[4-(2-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 136969619
ethoxy-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]-oxophosphanium
CID 135543114

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(S(=O)(=O)c2ccc(OCC)c(-c3nc4c(CCC)nn(C)c4c(=O)[nH]3)c2)C1([2H])[2H].
What is the InChIKey of 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?
The InChIKey is BNRNXUUZRGQAQC-BGKXKQMNSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)/i10D2,11D2,12D2,13D2.
What are the key properties of 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?
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 has a molecular weight of 482.64 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135949536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).