N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C19H22N6O4S2 — CID 135521944

IUPACN-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESNS(=O)(=O)c1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)NC4CCCCC4)nc32)cc1
InChIInChI=1S/C19H22N6O4S2/c20-31(28,29)14-8-6-13(7-9-14)25-17-15(10-21-25)18(27)24-19(23-17)30-11-16(26)22-12-4-2-1-3-5-12/h6-10,12H,1-5,11H2,(H,22,26)(H2,20,28,29)(H,23,24,27)
InChIKeyHERFIAAJCVDJGI-UHFFFAOYSA-N
MW462.56 g/mol
LogP1.30
Rot. Bonds6

About N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135521944) has the molecular formula C19H22N6O4S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135521944
Molecular FormulaC19H22N6O4S2
Molecular Weight462.56 g/mol
Exact Mass462.11
IUPAC NameN-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESNS(=O)(=O)c1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)NC4CCCCC4)nc32)cc1
InChIInChI=1S/C19H22N6O4S2/c20-31(28,29)14-8-6-13(7-9-14)25-17-15(10-21-25)18(27)24-19(23-17)30-11-16(26)22-12-4-2-1-3-5-12/h6-10,12H,1-5,11H2,(H,22,26)(H2,20,28,29)(H,23,24,27)
InChIKeyHERFIAAJCVDJGI-UHFFFAOYSA-N
XLogP1.30
TPSA152.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 136906034
4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 135749298
ethyl 2-[[2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135823279
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 136784098
N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide
CID 136960048
(2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135897412
N-cyclohexyl-2-[(6-iodo-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135509326
N-naphthalen-1-yl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135620276
4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 135516350
N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide
CID 135654257
2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide
CID 135884273
(2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide
CID 135870246

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135521944) is N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is NS(=O)(=O)c1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)NC4CCCCC4)nc32)cc1.
What is the InChIKey of N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is HERFIAAJCVDJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S2/c20-31(28,29)14-8-6-13(7-9-14)25-17-15(10-21-25)18(27)24-19(23-17)30-11-16(26)22-12-4-2-1-3-5-12/h6-10,12H,1-5,11H2,(H,22,26)(H2,20,28,29)(H,23,24,27).
What are the key properties of N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 462.56 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135521944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).