1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen

C23H34N6O3S — CID 145317659

IUPAC1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3C(C)C)nc12.[H][H]
InChIInChI=1S/C23H32N6O3S.H2/c1-6-7-19-20-21(28(5)26-19)23(30)25-22(24-20)18-14-16(8-9-17(18)15(2)3)33(31,32)29-12-10-27(4)11-13-29;/h8-9,14-15H,6-7,10-13H2,1-5H3,(H,24,25,30);1H
InChIKeyKUZWJRLRBYYDIN-UHFFFAOYSA-N
MW474.63 g/mol
LogP2.58
Rot. Bonds6

About 1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen

1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 145317659) has the molecular formula C23H34N6O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

Compound Name1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen
PubChem CID145317659
Molecular FormulaC23H34N6O3S
Molecular Weight474.63 g/mol
Exact Mass474.24
IUPAC Name1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3C(C)C)nc12.[H][H]
InChIInChI=1S/C23H32N6O3S.H2/c1-6-7-19-20-21(28(5)26-19)23(30)25-22(24-20)18-14-16(8-9-17(18)15(2)3)33(31,32)29-12-10-27(4)11-13-29;/h8-9,14-15H,6-7,10-13H2,1-5H3,(H,24,25,30);1H
InChIKeyKUZWJRLRBYYDIN-UHFFFAOYSA-N
XLogP2.58
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155668784
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
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-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-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155668774
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
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-(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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen?
The IUPAC name of 1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen (CID 145317659) is 1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen.
What is the SMILES notation for 1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen?
The canonical SMILES for 1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3C(C)C)nc12.[H][H].
What is the InChIKey of 1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen?
The InChIKey is KUZWJRLRBYYDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S.H2/c1-6-7-19-20-21(28(5)26-19)23(30)25-22(24-20)18-14-16(8-9-17(18)15(2)3)33(31,32)29-12-10-27(4)11-13-29;/h8-9,14-15H,6-7,10-13H2,1-5H3,(H,24,25,30);1H.
What are the key properties of 1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen?
1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 474.63 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 145317659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).