5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C23H32N6O4S — CID 135565273

IUPAC5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nc12
InChIInChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)
InChIKeyMJEXYQIZUOHDGY-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.00
Rot. Bonds8

About 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135565273) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135565273
Molecular FormulaC23H32N6O4S
Molecular Weight488.61 g/mol
Exact Mass488.22
IUPAC Name5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nc12
InChIInChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)
InChIKeyMJEXYQIZUOHDGY-UHFFFAOYSA-N
XLogP2.00
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135565273) is 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nc12.
What is the InChIKey of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MJEXYQIZUOHDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30).
What are the key properties of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 488.61 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135565273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).