5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C28H34N6O4S — CID 135564565

IUPAC5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)ccc3OCC)nc12
InChIInChI=1S/C28H34N6O4S/c1-4-9-23-25-26(32(3)31-23)28(35)30-27(29-25)22-18-21(12-13-24(22)38-5-2)39(36,37)34-16-14-33(15-17-34)19-20-10-7-6-8-11-20/h6-8,10-13,18H,4-5,9,14-17,19H2,1-3H3,(H,29,30,35)
InChIKeyZNBBYJQSWODKSY-UHFFFAOYSA-N
MW550.69 g/mol
LogP3.18
Rot. Bonds9

About 5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135564565) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135564565
Molecular FormulaC28H34N6O4S
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC Name5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)ccc3OCC)nc12
InChIInChI=1S/C28H34N6O4S/c1-4-9-23-25-26(32(3)31-23)28(35)30-27(29-25)22-18-21(12-13-24(22)38-5-2)39(36,37)34-16-14-33(15-17-34)19-20-10-7-6-8-11-20/h6-8,10-13,18H,4-5,9,14-17,19H2,1-3H3,(H,29,30,35)
InChIKeyZNBBYJQSWODKSY-UHFFFAOYSA-N
XLogP3.18
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135564565) is 5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)ccc3OCC)nc12.
What is the InChIKey of 5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZNBBYJQSWODKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-4-9-23-25-26(32(3)31-23)28(35)30-27(29-25)22-18-21(12-13-24(22)38-5-2)39(36,37)34-16-14-33(15-17-34)19-20-10-7-6-8-11-20/h6-8,10-13,18H,4-5,9,14-17,19H2,1-3H3,(H,29,30,35).
What are the key properties of 5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 550.69 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135564565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).