6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one

C22H30N6O4S — CID 25217086

IUPAC6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILES[2H]n1c(-c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OCC)nc2c(C([2H])([2H])CC)nn(C)c2c1=O
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)/i7D2/hD
InChIKeyBNRNXUUZRGQAQC-ITKKLENESA-N
MW477.61 g/mol
LogP1.61
Rot. Bonds7

About 6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one

6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 25217086) has the molecular formula C22H30N6O4S and a molecular weight of 477.61 g/mol. Its IUPAC name is 6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID25217086
Molecular FormulaC22H30N6O4S
Molecular Weight477.61 g/mol
Exact Mass477.22
IUPAC Name6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILES[2H]n1c(-c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OCC)nc2c(C([2H])([2H])CC)nn(C)c2c1=O
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)/i7D2/hD
InChIKeyBNRNXUUZRGQAQC-ITKKLENESA-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 ≤ 500477.61
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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;2-hydroxypropanoic acid
CID 135474472
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
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
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-(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
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-6-oxido-3-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 87356709
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
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
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
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 6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one (CID 25217086) is 6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one is [2H]n1c(-c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OCC)nc2c(C([2H])([2H])CC)nn(C)c2c1=O.
What is the InChIKey of 6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BNRNXUUZRGQAQC-ITKKLENESA-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)/i7D2/hD.
What are the key properties of 6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?
6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 477.61 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 6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 25217086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).