4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C59H65BClF9N18O6 — CID 91296176

About 4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 91296176) has the molecular formula C59H65BClF9N18O6 and a molecular weight of 1339.54 g/mol. Its IUPAC name is 4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 91296176
• Molecular Formula: C59H65BClF9N18O6
• Molecular Weight: 1339.54 g/mol
• Exact Mass: 1338.50
• IUPAC Name: 4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.FC(F)(F)Cn1ncc2c(N3CCOCC3)nc(Cl)nc21.Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1
• InChI: InChI=1S/C19H19F3N6O2.C17H17F3N6O.C12H18BNO2.C11H11ClF3N5O/c1-12(29)24-14-4-2-13(3-5-14)16-25-17(27-6-8-30-9-7-27)15-10-23-28(18(15)26-16)11-19(20,21)22;18-17(19,20)10-26-16-13(9-22-26)15(25-5-7-27-8-6-25)23-14(24-16)11-1-3-12(21)4-2-11;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;12-10-17-8(19-1-3-21-4-2-19)7-5-16-20(9(7)18-10)6-11(13,14)15/h2-5,10H,6-9,11H2,1H3,(H,24,29);1-4,9H,5-8,10,21H2;5-8H,14H2,1-4H3;5H,1-4,6H2
• InChIKey: KTGBPKIEBMLDKS-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 267.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.54
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 91296176) is 4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.FC(F)(F)Cn1ncc2c(N3CCOCC3)nc(Cl)nc21.Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1.

What is the InChIKey of 4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is KTGBPKIEBMLDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2.C17H17F3N6O.C12H18BNO2.C11H11ClF3N5O/c1-12(29)24-14-4-2-13(3-5-14)16-25-17(27-6-8-30-9-7-27)15-10-23-28(18(15)26-16)11-19(20,21)22;18-17(19,20)10-26-16-13(9-22-26)15(25-5-7-27-8-6-25)23-14(24-16)11-1-3-12(21)4-2-11;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;12-10-17-8(19-1-3-21-4-2-19)7-5-16-20(9(7)18-10)6-11(13,14)15/h2-5,10H,6-9,11H2,1H3,(H,24,29);1-4,9H,5-8,10,21H2;5-8H,14H2,1-4H3;5H,1-4,6H2.

What are the key properties of 4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1339.54 g/mol, XLogP of 8.77, 10 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 91296176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).