[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide

C36H34ClN7O2S — CID 24856582

IUPAC[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide
SMILESC[N+]1(Cc2ccccc2)CCN(c2cccc(-c3cnn4c(N)c(-c5cccc([N-]S(=O)(=O)c6ccccc6Cl)c5)cnc34)c2)CC1
InChIInChI=1S/C36H34ClN7O2S/c1-44(25-26-9-3-2-4-10-26)19-17-42(18-20-44)30-14-8-12-28(22-30)32-24-40-43-35(38)31(23-39-36(32)43)27-11-7-13-29(21-27)41-47(45,46)34-16-6-5-15-33(34)37/h2-16,21-24H,17-20,25,38H2,1H3
InChIKeyADJUCDUTXFWFFS-UHFFFAOYSA-N
MW664.24 g/mol
LogP7.16
Rot. Bonds8

About [3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide

[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide (PubChem CID 24856582) has the molecular formula C36H34ClN7O2S and a molecular weight of 664.24 g/mol. Its IUPAC name is [3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide.

Molecular Properties

Compound Name[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide
PubChem CID24856582
Molecular FormulaC36H34ClN7O2S
Molecular Weight664.24 g/mol
Exact Mass663.22
IUPAC Name[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide
SMILESC[N+]1(Cc2ccccc2)CCN(c2cccc(-c3cnn4c(N)c(-c5cccc([N-]S(=O)(=O)c6ccccc6Cl)c5)cnc34)c2)CC1
InChIInChI=1S/C36H34ClN7O2S/c1-44(25-26-9-3-2-4-10-26)19-17-42(18-20-44)30-14-8-12-28(22-30)32-24-40-43-35(38)31(23-39-36(32)43)27-11-7-13-29(21-27)41-47(45,46)34-16-6-5-15-33(34)37/h2-16,21-24H,17-20,25,38H2,1H3
InChIKeyADJUCDUTXFWFFS-UHFFFAOYSA-N
XLogP7.16
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.24
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-Chloro-5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)benzenesulfonamide
CID 141461656
N-[2-chloro-5-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461669
N-(5-(2-Amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyridin-3-yl)-4-chlorobenzenesulfonamide
CID 42623385
N-(5-(2-aminoimidazo[1,2-b]pyridazin-6-yl)-2-chloropyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44125256
5-(2-Amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(4-chlorophenyl)pyridine-3-sulfonamide
CID 56932209
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[3-(4-methyl-piperazin-1-ylmethyl)-phenyl]-amine
CID 57502383
3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118664452
4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide
CID 118664598
2-amino-4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118664606
4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118665005
N-(4-(7-amino-3-(3-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)-2,3-dichlorobenzenesulfonamide
CID 46890918
1-(4-(7-Amino-3-(3-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)-3-(2-chlorophenyl)urea
CID 46891024

Frequently Asked Questions

What is the IUPAC name of [3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide?
The IUPAC name of [3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide (CID 24856582) is [3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide.
What is the SMILES notation for [3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide?
The canonical SMILES for [3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide is C[N+]1(Cc2ccccc2)CCN(c2cccc(-c3cnn4c(N)c(-c5cccc([N-]S(=O)(=O)c6ccccc6Cl)c5)cnc34)c2)CC1.
What is the InChIKey of [3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide?
The InChIKey is ADJUCDUTXFWFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN7O2S/c1-44(25-26-9-3-2-4-10-26)19-17-42(18-20-44)30-14-8-12-28(22-30)32-24-40-43-35(38)31(23-39-36(32)43)27-11-7-13-29(21-27)41-47(45,46)34-16-6-5-15-33(34)37/h2-16,21-24H,17-20,25,38H2,1H3.
What are the key properties of [3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide?
[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide has a molecular weight of 664.24 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide is sourced from PubChem (CID 24856582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).