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

C27H38N6O4S — CID 135898941

IUPAC5-[5-(4-cyclohexylpiperazin-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(C5CCCCC5)CC4)ccc3OCC)nc12
InChIInChI=1S/C27H38N6O4S/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/h12-13,18-19H,4-11,14-17H2,1-3H3,(H,28,29,34)
InChIKeyDWBAVJDEEVXEOU-UHFFFAOYSA-N
MW542.71 g/mol
LogP3.31
Rot. Bonds8

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

5-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135898941) has the molecular formula C27H38N6O4S and a molecular weight of 542.71 g/mol. Its IUPAC name is 5-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135898941
Molecular FormulaC27H38N6O4S
Molecular Weight542.71 g/mol
Exact Mass542.27
IUPAC Name5-[5-(4-cyclohexylpiperazin-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(C5CCCCC5)CC4)ccc3OCC)nc12
InChIInChI=1S/C27H38N6O4S/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/h12-13,18-19H,4-11,14-17H2,1-3H3,(H,28,29,34)
InChIKeyDWBAVJDEEVXEOU-UHFFFAOYSA-N
XLogP3.31
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135898941) is 5-[5-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[5-(4-cyclohexylpiperazin-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(C5CCCCC5)CC4)ccc3OCC)nc12.
What is the InChIKey of 5-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is DWBAVJDEEVXEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4S/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/h12-13,18-19H,4-11,14-17H2,1-3H3,(H,28,29,34).
What are the key properties of 5-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 542.71 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135898941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).