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

C21H21Cl2N7O5S2 — CID 142363285

IUPAC3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)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(Cc3cccc(NS(C)(=O)=O)c3)[nH]c(=O)c12
InChIInChI=1S/C21H21Cl2N7O5S2/c1-29(2)20-17-19(30(27-20)18-14(22)9-13(10-15(18)23)37(24,34)35)25-16(26-21(17)31)8-11-5-4-6-12(7-11)28-36(3,32)33/h4-7,9-10,28H,8H2,1-3H3,(H2,24,34,35)(H,25,26,31)
InChIKeyJQAQUVFFYHVSIN-UHFFFAOYSA-N
MW586.48 g/mol
LogP2.09
Rot. Bonds7

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

3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (PubChem CID 142363285) has the molecular formula C21H21Cl2N7O5S2 and a molecular weight of 586.48 g/mol. Its IUPAC name is 3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
PubChem CID142363285
Molecular FormulaC21H21Cl2N7O5S2
Molecular Weight586.48 g/mol
Exact Mass585.04
IUPAC Name3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)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(Cc3cccc(NS(C)(=O)=O)c3)[nH]c(=O)c12
InChIInChI=1S/C21H21Cl2N7O5S2/c1-29(2)20-17-19(30(27-20)18-14(22)9-13(10-15(18)23)37(24,34)35)25-16(26-21(17)31)8-11-5-4-6-12(7-11)28-36(3,32)33/h4-7,9-10,28H,8H2,1-3H3,(H2,24,34,35)(H,25,26,31)
InChIKeyJQAQUVFFYHVSIN-UHFFFAOYSA-N
XLogP2.09
TPSA173.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.48
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 137285677
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-[(5-bromo-3-pyridinyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide
CID 137316728
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-[(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
1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135966596
3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide
CID 135547906
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
N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (CID 142363285) is 3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)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-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)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(Cc3cccc(NS(C)(=O)=O)c3)[nH]c(=O)c12.
What is the InChIKey of 3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The InChIKey is JQAQUVFFYHVSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N7O5S2/c1-29(2)20-17-19(30(27-20)18-14(22)9-13(10-15(18)23)37(24,34)35)25-16(26-21(17)31)8-11-5-4-6-12(7-11)28-36(3,32)33/h4-7,9-10,28H,8H2,1-3H3,(H2,24,34,35)(H,25,26,31).
What are the key properties of 3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 586.48 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 142363285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).