1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C28H35N7O4S — CID 135730634

IUPAC1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCOc1ncc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C28H35N7O4S/c1-5-7-23-24-25(33(4)32-23)27(36)31-26(30-24)22-17-20(18-29-28(22)39-16-6-2)34-12-14-35(15-13-34)40(37,38)21-10-8-19(3)9-11-21/h8-11,17-18H,5-7,12-16H2,1-4H3,(H,30,31,36)
InChIKeyAAYXZIOTUDXQTJ-UHFFFAOYSA-N
MW565.70 g/mol
LogP3.28
Rot. Bonds9

About 1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135730634) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135730634
Molecular FormulaC28H35N7O4S
Molecular Weight565.70 g/mol
Exact Mass565.25
IUPAC Name1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCOc1ncc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C28H35N7O4S/c1-5-7-23-24-25(33(4)32-23)27(36)31-26(30-24)22-17-20(18-29-28(22)39-16-6-2)34-12-14-35(15-13-34)40(37,38)21-10-8-19(3)9-11-21/h8-11,17-18H,5-7,12-16H2,1-4H3,(H,30,31,36)
InChIKeyAAYXZIOTUDXQTJ-UHFFFAOYSA-N
XLogP3.28
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
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
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 135444791
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
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
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-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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135730634) is 1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCOc1ncc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.
What is the InChIKey of 1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is AAYXZIOTUDXQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-5-7-23-24-25(33(4)32-23)27(36)31-26(30-24)22-17-20(18-29-28(22)39-16-6-2)34-12-14-35(15-13-34)40(37,38)21-10-8-19(3)9-11-21/h8-11,17-18H,5-7,12-16H2,1-4H3,(H,30,31,36).
What are the key properties of 1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 565.70 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135730634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).