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

C25H26Cl2N6O4S — CID 137299880

IUPACN-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-4-oxo-3-pentan-3-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
SMILESCCC(CC)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3cccc(NC(C)=O)c3)[nH]c(=O)c12
InChIInChI=1S/C25H26Cl2N6O4S/c1-4-15(5-2)22-21-24(33(32-22)23-18(26)11-17(12-19(23)27)38(28,36)37)30-20(31-25(21)35)10-14-7-6-8-16(9-14)29-13(3)34/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,29,34)(H2,28,36,37)(H,30,31,35)
InChIKeyGACVNWMGXMEWPD-UHFFFAOYSA-N
MW577.49 g/mol
LogP4.52
Rot. Bonds8

About 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

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 (PubChem CID 137299880) has the molecular formula C25H26Cl2N6O4S and a molecular weight of 577.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-4-oxo-3-pentan-3-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
PubChem CID137299880
Molecular FormulaC25H26Cl2N6O4S
Molecular Weight577.49 g/mol
Exact Mass576.11
IUPAC NameN-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-4-oxo-3-pentan-3-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
SMILESCCC(CC)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3cccc(NC(C)=O)c3)[nH]c(=O)c12
InChIInChI=1S/C25H26Cl2N6O4S/c1-4-15(5-2)22-21-24(33(32-22)23-18(26)11-17(12-19(23)27)38(28,36)37)30-20(31-25(21)35)10-14-7-6-8-16(9-14)29-13(3)34/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,29,34)(H2,28,36,37)(H,30,31,35)
InChIKeyGACVNWMGXMEWPD-UHFFFAOYSA-N
XLogP4.52
TPSA152.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.49
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 142363285
6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135544130
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-[[4-(4-hydroxyphenyl)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 137285677
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
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)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 137285680
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
3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide
CID 135547906
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3cccc(NC(C)=O)c3)[nH]c(=O)c12.
What is the InChIKey of 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?
The InChIKey is GACVNWMGXMEWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O4S/c1-4-15(5-2)22-21-24(33(32-22)23-18(26)11-17(12-19(23)27)38(28,36)37)30-20(31-25(21)35)10-14-7-6-8-16(9-14)29-13(3)34/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,29,34)(H2,28,36,37)(H,30,31,35).
What are the key properties of 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?
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 has a molecular weight of 577.49 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137299880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).