5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

C28H35N7O4S — CID 139983349

IUPAC5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(CCC)nn(Cc3ccccn3)c2c(=O)[nH]1
InChIInChI=1S/C28H35N7O4S/c1-4-8-23-25-26(35(32-23)19-20-9-6-7-12-29-20)28(36)31-27(30-25)22-18-21(10-11-24(22)39-17-5-2)40(37,38)34-15-13-33(3)14-16-34/h6-7,9-12,18H,4-5,8,13-17,19H2,1-3H3,(H,30,31,36)
InChIKeyUNXGNBPLHUNZDB-UHFFFAOYSA-N
MW565.70 g/mol
LogP2.91
Rot. Bonds10

About 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 139983349) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID139983349
Molecular FormulaC28H35N7O4S
Molecular Weight565.70 g/mol
Exact Mass565.25
IUPAC Name5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(CCC)nn(Cc3ccccn3)c2c(=O)[nH]1
InChIInChI=1S/C28H35N7O4S/c1-4-8-23-25-26(35(32-23)19-20-9-6-7-12-29-20)28(36)31-27(30-25)22-18-21(10-11-24(22)39-17-5-2)40(37,38)34-15-13-33(3)14-16-34/h6-7,9-12,18H,4-5,8,13-17,19H2,1-3H3,(H,30,31,36)
InChIKeyUNXGNBPLHUNZDB-UHFFFAOYSA-N
XLogP2.91
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135987361
3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135548000
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-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135738539
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
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;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
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 135444791
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one
CID 142103168
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 139983349) is 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(CCC)nn(Cc3ccccn3)c2c(=O)[nH]1.
What is the InChIKey of 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UNXGNBPLHUNZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-4-8-23-25-26(35(32-23)19-20-9-6-7-12-29-20)28(36)31-27(30-25)22-18-21(10-11-24(22)39-17-5-2)40(37,38)34-15-13-33(3)14-16-34/h6-7,9-12,18H,4-5,8,13-17,19H2,1-3H3,(H,30,31,36).
What are the key properties of 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 565.70 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 139983349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).