4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

C22H21F4N9O4S — CID 136947899

About 4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 136947899) has the molecular formula C22H21F4N9O4S and a molecular weight of 583.53 g/mol. Its IUPAC name is 4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 136947899
• Molecular Formula: C22H21F4N9O4S
• Molecular Weight: 583.53 g/mol
• Exact Mass: 583.14
• IUPAC Name: 4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1nccnc1CNc1nc(-c2cc(F)c(O)cc2CC(F)(F)F)nc2n[nH]c(C(=O)NC)c12
• InChI: InChI=1S/C22H21F4N9O4S/c1-3-40(38,39)35-18-13(28-4-5-29-18)9-30-19-15-16(21(37)27-2)33-34-20(15)32-17(31-19)11-7-12(23)14(36)6-10(11)8-22(24,25)26/h4-7,36H,3,8-9H2,1-2H3,(H,27,37)(H,29,35)(H2,30,31,32,33,34)
• InChIKey: FPCFPDUGSOZJHK-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 187.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of 4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 136947899) is 4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for 4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for 4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is CCS(=O)(=O)Nc1nccnc1CNc1nc(-c2cc(F)c(O)cc2CC(F)(F)F)nc2n[nH]c(C(=O)NC)c12.

What is the InChIKey of 4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is FPCFPDUGSOZJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N9O4S/c1-3-40(38,39)35-18-13(28-4-5-29-18)9-30-19-15-16(21(37)27-2)33-34-20(15)32-17(31-19)11-7-12(23)14(36)6-10(11)8-22(24,25)26/h4-7,36H,3,8-9H2,1-2H3,(H,27,37)(H,29,35)(H2,30,31,32,33,34).

What are the key properties of 4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 583.53 g/mol, XLogP of 2.49, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(ethylsulfonylamino)pyrazin-2-yl]methylamino]-6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 136947899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).