3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

C26H22Cl2N6O4S — CID 137285677

IUPAC3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESCN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3ccc(-c4ccc(O)cc4)cc3)[nH]c(=O)c12
InChIInChI=1S/C26H22Cl2N6O4S/c1-33(2)25-22-24(34(32-25)23-19(27)12-18(13-20(23)28)39(29,37)38)30-21(31-26(22)36)11-14-3-5-15(6-4-14)16-7-9-17(35)10-8-16/h3-10,12-13,35H,11H2,1-2H3,(H2,29,37,38)(H,30,31,36)
InChIKeyXGYAJHSRXCLSTL-UHFFFAOYSA-N
MW585.47 g/mol
LogP4.09
Rot. Bonds6

About 3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (PubChem CID 137285677) has the molecular formula C26H22Cl2N6O4S and a molecular weight of 585.47 g/mol. Its IUPAC name is 3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
PubChem CID137285677
Molecular FormulaC26H22Cl2N6O4S
Molecular Weight585.47 g/mol
Exact Mass584.08
IUPAC Name3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESCN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3ccc(-c4ccc(O)cc4)cc3)[nH]c(=O)c12
InChIInChI=1S/C26H22Cl2N6O4S/c1-33(2)25-22-24(34(32-25)23-19(27)12-18(13-20(23)28)39(29,37)38)30-21(31-26(22)36)11-14-3-5-15(6-4-14)16-7-9-17(35)10-8-16/h3-10,12-13,35H,11H2,1-2H3,(H2,29,37,38)(H,30,31,36)
InChIKeyXGYAJHSRXCLSTL-UHFFFAOYSA-N
XLogP4.09
TPSA147.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.47
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide
CID 142363273
4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide
CID 137316728
3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 142363285
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
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
N-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-4-oxo-3-pentan-3-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
CID 137299880
6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135754663
6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135544130
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
5-amino-1-(2-chloro-6-hydroxy-4-sulfamoylphenyl)-3-(dimethylamino)pyrazole-4-carboxamide
CID 142363297
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (CID 137285677) is 3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is CN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3ccc(-c4ccc(O)cc4)cc3)[nH]c(=O)c12.
What is the InChIKey of 3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The InChIKey is XGYAJHSRXCLSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O4S/c1-33(2)25-22-24(34(32-25)23-19(27)12-18(13-20(23)28)39(29,37)38)30-21(31-26(22)36)11-14-3-5-15(6-4-14)16-7-9-17(35)10-8-16/h3-10,12-13,35H,11H2,1-2H3,(H2,29,37,38)(H,30,31,36).
What are the key properties of 3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 585.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[3-(dimethylamino)-6-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 137285677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).