5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one

C28H36N8O4S — CID 150451467

IUPAC5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CCC)n(-c3ccnnc3)nc2c(=O)n1C
InChIInChI=1S/C28H36N8O4S/c1-5-8-23-25-26(32-36(23)20-11-12-29-30-19-20)28(37)33(4)27(31-25)22-18-21(9-10-24(22)40-17-6-2)41(38,39)35-15-13-34(7-3)14-16-35/h9-12,18-19H,5-8,13-17H2,1-4H3
InChIKeyHNWSRDATXYHLPD-UHFFFAOYSA-N
MW580.72 g/mol
LogP2.64
Rot. Bonds10

About 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one

5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 150451467) has the molecular formula C28H36N8O4S and a molecular weight of 580.72 g/mol. Its IUPAC name is 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID150451467
Molecular FormulaC28H36N8O4S
Molecular Weight580.72 g/mol
Exact Mass580.26
IUPAC Name5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CCC)n(-c3ccnnc3)nc2c(=O)n1C
InChIInChI=1S/C28H36N8O4S/c1-5-8-23-25-26(32-36(23)20-11-12-29-30-19-20)28(37)33(4)27(31-25)22-18-21(9-10-24(22)40-17-6-2)41(38,39)35-15-13-34(7-3)14-16-35/h9-12,18-19H,5-8,13-17H2,1-4H3
InChIKeyHNWSRDATXYHLPD-UHFFFAOYSA-N
XLogP2.64
TPSA128.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one
CID 150793217
6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propylpyrazolo[4,3-d]pyrimidin-7-one
CID 150845793
2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 172560681
6-methyl-5-(2-propoxyphenyl)-3-propyl-2-pyrazin-2-ylpyrazolo[4,3-d]pyrimidin-7-one
CID 152597425
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-6-oxido-3-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 87356709
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
6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-(2-propoxyphenyl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one
CID 150681830
6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5-(2-propoxyphenyl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one
CID 151857267
5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 10230401
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
2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135856742
2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride
CID 142642403

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one (CID 150451467) is 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one is CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CCC)n(-c3ccnnc3)nc2c(=O)n1C.
What is the InChIKey of 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is HNWSRDATXYHLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4S/c1-5-8-23-25-26(32-36(23)20-11-12-29-30-19-20)28(37)33(4)27(31-25)22-18-21(9-10-24(22)40-17-6-2)41(38,39)35-15-13-34(7-3)14-16-35/h9-12,18-19H,5-8,13-17H2,1-4H3.
What are the key properties of 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one?
5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 580.72 g/mol, XLogP of 2.64, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 150451467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).