4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide

C19H16BrCl2N7O3S — CID 137316728

IUPAC4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide
SMILESCN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3cncc(Br)c3)[nH]c(=O)c12
InChIInChI=1S/C19H16BrCl2N7O3S/c1-28(2)18-15-17(25-14(26-19(15)30)4-9-3-10(20)8-24-7-9)29(27-18)16-12(21)5-11(6-13(16)22)33(23,31)32/h3,5-8H,4H2,1-2H3,(H2,23,31,32)(H,25,26,30)
InChIKeyAJMLWCJWFNDGRU-UHFFFAOYSA-N
MW573.26 g/mol
LogP2.88
Rot. Bonds5

About 4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide

4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide (PubChem CID 137316728) has the molecular formula C19H16BrCl2N7O3S and a molecular weight of 573.26 g/mol. Its IUPAC name is 4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound Name4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide
PubChem CID137316728
Molecular FormulaC19H16BrCl2N7O3S
Molecular Weight573.26 g/mol
Exact Mass570.96
IUPAC Name4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide
SMILESCN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3cncc(Br)c3)[nH]c(=O)c12
InChIInChI=1S/C19H16BrCl2N7O3S/c1-28(2)18-15-17(25-14(26-19(15)30)4-9-3-10(20)8-24-7-9)29(27-18)16-12(21)5-11(6-13(16)22)33(23,31)32/h3,5-8H,4H2,1-2H3,(H2,23,31,32)(H,25,26,30)
InChIKeyAJMLWCJWFNDGRU-UHFFFAOYSA-N
XLogP2.88
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.26
LogP ≤ 52.88
H-Bond Donors ≤ 52
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
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-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135966596
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
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
3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride
CID 157426667
6-(methylaminomethyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
CID 135436705
2-imidazol-1-yl-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
CID 135528525
N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
CID 135528553

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide?
The IUPAC name of 4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide (CID 137316728) is 4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide.
What is the SMILES notation for 4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide?
The canonical SMILES for 4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide is CN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3cncc(Br)c3)[nH]c(=O)c12.
What is the InChIKey of 4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide?
The InChIKey is AJMLWCJWFNDGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrCl2N7O3S/c1-28(2)18-15-17(25-14(26-19(15)30)4-9-3-10(20)8-24-7-9)29(27-18)16-12(21)5-11(6-13(16)22)33(23,31)32/h3,5-8H,4H2,1-2H3,(H2,23,31,32)(H,25,26,30).
What are the key properties of 4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide?
4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide has a molecular weight of 573.26 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 137316728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).