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

C29H28Cl2N8O5S — CID 137285698

IUPAC1-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
SMILESCOc1ccc(Cc2nc3c(c(N(C)C)nn3-c3c(Cl)cc(S(N)(=O)=O)cc3Cl)c(=O)[nH]2)cc1NC(=O)NCc1ccccc1
InChIInChI=1S/C29H28Cl2N8O5S/c1-38(2)27-24-26(39(37-27)25-19(30)13-18(14-20(25)31)45(32,42)43)35-23(36-28(24)40)12-17-9-10-22(44-3)21(11-17)34-29(41)33-15-16-7-5-4-6-8-16/h4-11,13-14H,12,15H2,1-3H3,(H2,32,42,43)(H2,33,34,41)(H,35,36,40)
InChIKeyMXFRXZYYCZLPBO-UHFFFAOYSA-N
MW671.57 g/mol
LogP4.05
Rot. Bonds9

About 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

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 (PubChem CID 137285698) has the molecular formula C29H28Cl2N8O5S and a molecular weight of 671.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID137285698
Molecular FormulaC29H28Cl2N8O5S
Molecular Weight671.57 g/mol
Exact Mass670.13
IUPAC Name1-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
SMILESCOc1ccc(Cc2nc3c(c(N(C)C)nn3-c3c(Cl)cc(S(N)(=O)=O)cc3Cl)c(=O)[nH]2)cc1NC(=O)NCc1ccccc1
InChIInChI=1S/C29H28Cl2N8O5S/c1-38(2)27-24-26(39(37-27)25-19(30)13-18(14-20(25)31)45(32,42)43)35-23(36-28(24)40)12-17-9-10-22(44-3)21(11-17)34-29(41)33-15-16-7-5-4-6-8-16/h4-11,13-14H,12,15H2,1-3H3,(H2,32,42,43)(H2,33,34,41)(H,35,36,40)
InChIKeyMXFRXZYYCZLPBO-UHFFFAOYSA-N
XLogP4.05
TPSA177.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.57
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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CID 4694869
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CID 3844619
1-benzyl-3-(5-fluoro-2-methoxyphenyl)urea
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1-benzyl-3-(3-methoxy-2-methylphenyl)urea
CID 2823230
1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896725
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874789
1-(2-methoxy-5-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 6467864
1-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3723719
N-benzyl-2-methoxy-5-sulfamoylbenzamide
CID 827282
1-(5-bromo-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 60545784
1-[2-(2-methoxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methyl]urea
CID 110674272

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cc2nc3c(c(N(C)C)nn3-c3c(Cl)cc(S(N)(=O)=O)cc3Cl)c(=O)[nH]2)cc1NC(=O)NCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is MXFRXZYYCZLPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N8O5S/c1-38(2)27-24-26(39(37-27)25-19(30)13-18(14-20(25)31)45(32,42)43)35-23(36-28(24)40)12-17-9-10-22(44-3)21(11-17)34-29(41)33-15-16-7-5-4-6-8-16/h4-11,13-14H,12,15H2,1-3H3,(H2,32,42,43)(H2,33,34,41)(H,35,36,40).
What are the key properties of 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?
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 has a molecular weight of 671.57 g/mol, XLogP of 4.05, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137285698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).