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

C27H32N6O4S — CID 135874584

IUPAC5-[2-ethoxy-5-(4-phenylpiperazin-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(c5ccccc5)CC4)ccc3OCC)nc12
InChIInChI=1S/C27H32N6O4S/c1-4-9-22-24-25(31(3)30-22)27(34)29-26(28-24)21-18-20(12-13-23(21)37-5-2)38(35,36)33-16-14-32(15-17-33)19-10-7-6-8-11-19/h6-8,10-13,18H,4-5,9,14-17H2,1-3H3,(H,28,29,34)
InChIKeyXDENNBZPJHPBJH-UHFFFAOYSA-N
MW536.66 g/mol
LogP3.19
Rot. Bonds8

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

5-[2-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135874584) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is 5-[2-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135874584
Molecular FormulaC27H32N6O4S
Molecular Weight536.66 g/mol
Exact Mass536.22
IUPAC Name5-[2-ethoxy-5-(4-phenylpiperazin-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(c5ccccc5)CC4)ccc3OCC)nc12
InChIInChI=1S/C27H32N6O4S/c1-4-9-22-24-25(31(3)30-22)27(34)29-26(28-24)21-18-20(12-13-23(21)37-5-2)38(35,36)33-16-14-32(15-17-33)19-10-7-6-8-11-19/h6-8,10-13,18H,4-5,9,14-17H2,1-3H3,(H,28,29,34)
InChIKeyXDENNBZPJHPBJH-UHFFFAOYSA-N
XLogP3.19
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 53.19
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-phenylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135874584) is 5-[2-ethoxy-5-(4-phenylpiperazin-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-phenylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-5-(4-phenylpiperazin-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(c5ccccc5)CC4)ccc3OCC)nc12.
What is the InChIKey of 5-[2-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is XDENNBZPJHPBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-4-9-22-24-25(31(3)30-22)27(34)29-26(28-24)21-18-20(12-13-23(21)37-5-2)38(35,36)33-16-14-32(15-17-33)19-10-7-6-8-11-19/h6-8,10-13,18H,4-5,9,14-17H2,1-3H3,(H,28,29,34).
What are the key properties of 5-[2-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[2-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 536.66 g/mol, XLogP of 3.19, 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-phenylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135874584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).