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

C26H22Cl2N6O2S — CID 11584835

IUPACN-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide
SMILESCN(C)c1ccc(-c2cnn3c(N)c(-c4ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)cc4)cnc23)cc1
InChIInChI=1S/C26H22Cl2N6O2S/c1-33(2)19-12-8-17(9-13-19)21-15-31-34-25(29)20(14-30-26(21)34)16-6-10-18(11-7-16)32-37(35,36)23-5-3-4-22(27)24(23)28/h3-15,32H,29H2,1-2H3
InChIKeyNXHNFRZNLOLLSP-UHFFFAOYSA-N
MW553.48 g/mol
LogP5.82
Rot. Bonds6

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

N-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide (PubChem CID 11584835) has the molecular formula C26H22Cl2N6O2S and a molecular weight of 553.48 g/mol. Its IUPAC name is N-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide
PubChem CID11584835
Molecular FormulaC26H22Cl2N6O2S
Molecular Weight553.48 g/mol
Exact Mass552.09
IUPAC NameN-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide
SMILESCN(C)c1ccc(-c2cnn3c(N)c(-c4ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)cc4)cnc23)cc1
InChIInChI=1S/C26H22Cl2N6O2S/c1-33(2)19-12-8-17(9-13-19)21-15-31-34-25(29)20(14-30-26(21)34)16-6-10-18(11-7-16)32-37(35,36)23-5-3-4-22(27)24(23)28/h3-15,32H,29H2,1-2H3
InChIKeyNXHNFRZNLOLLSP-UHFFFAOYSA-N
XLogP5.82
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide (CID 11584835) is N-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide is CN(C)c1ccc(-c2cnn3c(N)c(-c4ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)cc4)cnc23)cc1.
What is the InChIKey of N-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide?
The InChIKey is NXHNFRZNLOLLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O2S/c1-33(2)19-12-8-17(9-13-19)21-15-31-34-25(29)20(14-30-26(21)34)16-6-10-18(11-7-16)32-37(35,36)23-5-3-4-22(27)24(23)28/h3-15,32H,29H2,1-2H3.
What are the key properties of N-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide?
N-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 553.48 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 11584835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).