N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide

C29H27Cl2N7O2S — CID 46890918

IUPACN-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide
SMILESCN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NS(=O)(=O)c6cccc(Cl)c6Cl)cc5)cnc34)c2)CC1
InChIInChI=1S/C29H27Cl2N7O2S/c1-36-12-14-37(15-13-36)22-5-2-4-20(16-22)24-18-34-38-28(32)23(17-33-29(24)38)19-8-10-21(11-9-19)35-41(39,40)26-7-3-6-25(30)27(26)31/h2-11,16-18,35H,12-15,32H2,1H3
InChIKeyMNJJBVNCZHNWCS-UHFFFAOYSA-N
MW608.56 g/mol
LogP5.50
Rot. Bonds6

About N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide

N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide (PubChem CID 46890918) has the molecular formula C29H27Cl2N7O2S and a molecular weight of 608.56 g/mol. Its IUPAC name is N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide
PubChem CID46890918
Molecular FormulaC29H27Cl2N7O2S
Molecular Weight608.56 g/mol
Exact Mass607.13
IUPAC NameN-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide
SMILESCN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NS(=O)(=O)c6cccc(Cl)c6Cl)cc5)cnc34)c2)CC1
InChIInChI=1S/C29H27Cl2N7O2S/c1-36-12-14-37(15-13-36)22-5-2-4-20(16-22)24-18-34-38-28(32)23(17-33-29(24)38)19-8-10-21(11-9-19)35-41(39,40)26-7-3-6-25(30)27(26)31/h2-11,16-18,35H,12-15,32H2,1H3
InChIKeyMNJJBVNCZHNWCS-UHFFFAOYSA-N
XLogP5.50
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.56
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide (CID 46890918) is N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide is CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NS(=O)(=O)c6cccc(Cl)c6Cl)cc5)cnc34)c2)CC1.
What is the InChIKey of N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide?
The InChIKey is MNJJBVNCZHNWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N7O2S/c1-36-12-14-37(15-13-36)22-5-2-4-20(16-22)24-18-34-38-28(32)23(17-33-29(24)38)19-8-10-21(11-9-19)35-41(39,40)26-7-3-6-25(30)27(26)31/h2-11,16-18,35H,12-15,32H2,1H3.
What are the key properties of N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide?
N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 608.56 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 46890918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).