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

C29H25F4N7O4S — CID 169100095

IUPACN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-methylbenzamide
SMILESCN(CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)C(=O)c1c(F)c(F)c(F)c(F)c1S(=O)(=O)N(C)C
InChIInChI=1S/C29H25F4N7O4S/c1-38(2)45(42,43)26-19(21(30)22(31)23(32)24(26)33)29(41)39(3)13-14-40-28-20(27(34)35-15-36-28)25(37-40)16-9-11-18(12-10-16)44-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H2,34,35,36)
InChIKeyOOHWUCPSQNVUSR-UHFFFAOYSA-N
MW643.62 g/mol
LogP4.45
Rot. Bonds9

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

N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-methylbenzamide (PubChem CID 169100095) has the molecular formula C29H25F4N7O4S and a molecular weight of 643.62 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-tetrafluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-methylbenzamide
PubChem CID169100095
Molecular FormulaC29H25F4N7O4S
Molecular Weight643.62 g/mol
Exact Mass643.16
IUPAC NameN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-methylbenzamide
SMILESCN(CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)C(=O)c1c(F)c(F)c(F)c(F)c1S(=O)(=O)N(C)C
InChIInChI=1S/C29H25F4N7O4S/c1-38(2)45(42,43)26-19(21(30)22(31)23(32)24(26)33)29(41)39(3)13-14-40-28-20(27(34)35-15-36-28)25(37-40)16-9-11-18(12-10-16)44-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H2,34,35,36)
InChIKeyOOHWUCPSQNVUSR-UHFFFAOYSA-N
XLogP4.45
TPSA136.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.62
LogP ≤ 54.45
H-Bond Donors ≤ 51
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-tetrafluoro-N-methylbenzamide?
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-tetrafluoro-N-methylbenzamide (CID 169100095) is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-methylbenzamide.
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-tetrafluoro-N-methylbenzamide?
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-tetrafluoro-N-methylbenzamide is CN(CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)C(=O)c1c(F)c(F)c(F)c(F)c1S(=O)(=O)N(C)C.
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-tetrafluoro-N-methylbenzamide?
The InChIKey is OOHWUCPSQNVUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7O4S/c1-38(2)45(42,43)26-19(21(30)22(31)23(32)24(26)33)29(41)39(3)13-14-40-28-20(27(34)35-15-36-28)25(37-40)16-9-11-18(12-10-16)44-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H2,34,35,36).
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-tetrafluoro-N-methylbenzamide?
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-methylbenzamide has a molecular weight of 643.62 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 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-tetrafluoro-N-methylbenzamide is sourced from PubChem (CID 169100095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).