1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea

C28H26Cl2N8O4S — CID 142363316

IUPAC1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea
SMILESCN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3cccc(NC(=O)NCc4ccccc4)c3)[nH]c(=O)c12
InChIInChI=1S/C28H26Cl2N8O4S/c1-37(2)26-23-25(38(36-26)24-20(29)13-19(14-21(24)30)43(31,41)42)34-22(35-27(23)39)12-17-9-6-10-18(11-17)33-28(40)32-15-16-7-4-3-5-8-16/h3-11,13-14H,12,15H2,1-2H3,(H2,31,41,42)(H2,32,33,40)(H,34,35,39)
InChIKeyXESJCKQAEPFIHU-UHFFFAOYSA-N
MW641.54 g/mol
LogP4.04
Rot. Bonds8

About 1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea

1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea (PubChem CID 142363316) has the molecular formula C28H26Cl2N8O4S and a molecular weight of 641.54 g/mol. Its IUPAC name is 1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea
PubChem CID142363316
Molecular FormulaC28H26Cl2N8O4S
Molecular Weight641.54 g/mol
Exact Mass640.12
IUPAC Name1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea
SMILESCN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3cccc(NC(=O)NCc4ccccc4)c3)[nH]c(=O)c12
InChIInChI=1S/C28H26Cl2N8O4S/c1-37(2)26-23-25(38(36-26)24-20(29)13-19(14-21(24)30)43(31,41)42)34-22(35-27(23)39)12-17-9-6-10-18(11-17)33-28(40)32-15-16-7-4-3-5-8-16/h3-11,13-14H,12,15H2,1-2H3,(H2,31,41,42)(H2,32,33,40)(H,34,35,39)
InChIKeyXESJCKQAEPFIHU-UHFFFAOYSA-N
XLogP4.04
TPSA168.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.54
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea with MolForge

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Related Compounds

1-benzyl-3-[5-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]-2-methoxyphenyl]urea
CID 137285698
3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 142363285
3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 137285680
1-methylsulfonyl-3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea
CID 135754652
6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135544130
1-phenyl-3-[(3-sulfamoylphenyl)methyl]urea
CID 51970987
1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 27869113
2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28888388
3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide
CID 135547906
1-[(3-methylphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 108898098
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
1-[[3-(dimethylamino)phenyl]methyl]-3-phenylurea
CID 110472246

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea (CID 142363316) is 1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea is CN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3cccc(NC(=O)NCc4ccccc4)c3)[nH]c(=O)c12.
What is the InChIKey of 1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea?
The InChIKey is XESJCKQAEPFIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N8O4S/c1-37(2)26-23-25(38(36-26)24-20(29)13-19(14-21(24)30)43(31,41)42)34-22(35-27(23)39)12-17-9-6-10-18(11-17)33-28(40)32-15-16-7-4-3-5-8-16/h3-11,13-14H,12,15H2,1-2H3,(H2,31,41,42)(H2,32,33,40)(H,34,35,39).
What are the key properties of 1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea?
1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea has a molecular weight of 641.54 g/mol, XLogP of 4.04, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea is sourced from PubChem (CID 142363316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).