N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C23H21ClN6O5S — CID 4298453

IUPACN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C23H21ClN6O5S/c24-19-7-6-17(36(33,34)29-8-10-35-11-9-29)12-20(19)27-21(31)14-28-15-25-22-18(23(28)32)13-26-30(22)16-4-2-1-3-5-16/h1-7,12-13,15H,8-11,14H2,(H,27,31)
InChIKeyONPYNNAQRRWXFW-UHFFFAOYSA-N
MW528.98 g/mol
LogP1.90
Rot. Bonds6

About N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide

N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 4298453) has the molecular formula C23H21ClN6O5S and a molecular weight of 528.98 g/mol. Its IUPAC name is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
PubChem CID4298453
Molecular FormulaC23H21ClN6O5S
Molecular Weight528.98 g/mol
Exact Mass528.10
IUPAC NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C23H21ClN6O5S/c24-19-7-6-17(36(33,34)29-8-10-35-11-9-29)12-20(19)27-21(31)14-28-15-25-22-18(23(28)32)13-26-30(22)16-4-2-1-3-5-16/h1-7,12-13,15H,8-11,14H2,(H,27,31)
InChIKeyONPYNNAQRRWXFW-UHFFFAOYSA-N
XLogP1.90
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.98
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(5-(4-Chlorophenyl)-6-methyl-4-oxo-4,5-dihydropyrazolo[3,4-d]pyrimidin-1-yl)benzenesulfonamide
CID 23655076
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CID 1088465
N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 4830723
2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17556378
1-(2-Chlorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 1433734
2-[1-(2-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxyethyl)acetamide
CID 3227800
5-[(4-chlorophenyl)sulfonylamino]-N-[3-(cyclohexylamino)propyl]-1-phenylpyrazole-4-carboxamide
CID 25181537
5-[(4-chlorophenyl)sulfonylamino]-N-[2-(ethylamino)ethyl]-1-phenylpyrazole-4-carboxamide
CID 25199175
5-[(4-chlorophenyl)sulfonylamino]-N-(3-methoxypropyl)-1-phenylpyrazole-4-carboxamide
CID 25199289
5-[(4-chlorophenyl)sulfonylamino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carboxamide
CID 25199290
N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 25199291
N-(2-anilinoethyl)-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 25199292

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 4298453) is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide is O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The InChIKey is ONPYNNAQRRWXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O5S/c24-19-7-6-17(36(33,34)29-8-10-35-11-9-29)12-20(19)27-21(31)14-28-15-25-22-18(23(28)32)13-26-30(22)16-4-2-1-3-5-16/h1-7,12-13,15H,8-11,14H2,(H,27,31).
What are the key properties of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 528.98 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 4298453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).