N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide

C28H23F4N7O4S — CID 169100098

IUPACN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide
SMILESCN(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1C(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C28H23F4N7O4S/c1-38(2)44(41,42)25-18(20(29)21(30)22(31)23(25)32)28(40)34-12-13-39-27-19(26(33)35-14-36-27)24(37-39)15-8-10-17(11-9-15)43-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,34,40)(H2,33,35,36)
InChIKeyTULAXNVFSVTCHT-UHFFFAOYSA-N
MW629.60 g/mol
LogP4.10
Rot. Bonds9

About N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide

N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide (PubChem CID 169100098) has the molecular formula C28H23F4N7O4S and a molecular weight of 629.60 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide
PubChem CID169100098
Molecular FormulaC28H23F4N7O4S
Molecular Weight629.60 g/mol
Exact Mass629.15
IUPAC NameN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide
SMILESCN(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1C(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C28H23F4N7O4S/c1-38(2)44(41,42)25-18(20(29)21(30)22(31)23(25)32)28(40)34-12-13-39-27-19(26(33)35-14-36-27)24(37-39)15-8-10-17(11-9-15)43-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,34,40)(H2,33,35,36)
InChIKeyTULAXNVFSVTCHT-UHFFFAOYSA-N
XLogP4.10
TPSA145.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.60
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide?
The IUPAC name of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide (CID 169100098) is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide.
What is the SMILES notation for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide?
The canonical SMILES for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide is CN(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1C(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.
What is the InChIKey of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide?
The InChIKey is TULAXNVFSVTCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N7O4S/c1-38(2)44(41,42)25-18(20(29)21(30)22(31)23(25)32)28(40)34-12-13-39-27-19(26(33)35-14-36-27)24(37-39)15-8-10-17(11-9-15)43-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,34,40)(H2,33,35,36).
What are the key properties of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide?
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide has a molecular weight of 629.60 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide is sourced from PubChem (CID 169100098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).