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

C29H25F4N7O4S — CID 167079753

IUPACN-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide
SMILESCN(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1C(=O)NCCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C29H25F4N7O4S/c1-39(2)45(42,43)26-19(21(30)22(31)23(32)24(26)33)29(41)35-13-6-14-40-28-20(27(34)36-15-37-28)25(38-40)16-9-11-18(12-10-16)44-17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,35,41)(H2,34,36,37)
InChIKeyDGBJUYALYYMZAI-UHFFFAOYSA-N
MW643.62 g/mol
LogP4.49
Rot. Bonds10

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

N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide (PubChem CID 167079753) has the molecular formula C29H25F4N7O4S and a molecular weight of 643.62 g/mol. Its IUPAC name is N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide.

Molecular Properties

Compound NameN-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide
PubChem CID167079753
Molecular FormulaC29H25F4N7O4S
Molecular Weight643.62 g/mol
Exact Mass643.16
IUPAC NameN-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide
SMILESCN(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1C(=O)NCCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C29H25F4N7O4S/c1-39(2)45(42,43)26-19(21(30)22(31)23(32)24(26)33)29(41)35-13-6-14-40-28-20(27(34)36-15-37-28)25(38-40)16-9-11-18(12-10-16)44-17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,35,41)(H2,34,36,37)
InChIKeyDGBJUYALYYMZAI-UHFFFAOYSA-N
XLogP4.49
TPSA145.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide?
The IUPAC name of N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide (CID 167079753) is N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide.
What is the SMILES notation for N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide?
The canonical SMILES for N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide is CN(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1C(=O)NCCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.
What is the InChIKey of N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide?
The InChIKey is DGBJUYALYYMZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7O4S/c1-39(2)45(42,43)26-19(21(30)22(31)23(32)24(26)33)29(41)35-13-6-14-40-28-20(27(34)36-15-37-28)25(38-40)16-9-11-18(12-10-16)44-17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,35,41)(H2,34,36,37).
What are the key properties of N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide?
N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide has a molecular weight of 643.62 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluorobenzamide is sourced from PubChem (CID 167079753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).