2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide

C52H60F6N14O4 — CID 167582787

About 2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide

2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide (PubChem CID 167582787) has the molecular formula C52H60F6N14O4 and a molecular weight of 1059.13 g/mol. Its IUPAC name is 2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide
• PubChem CID: 167582787
• Molecular Formula: C52H60F6N14O4
• Molecular Weight: 1059.13 g/mol
• Exact Mass: 1058.48
• IUPAC Name: 2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide
• SMILES: CC(C)(C(=O)Nc1cc(C(C)(C)C(F)(F)F)no1)c1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1.CC(C)(C(=O)Nc1cc(C(C)(C)C(F)(F)F)on1)c1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
• InChI: InChI=1S/2C26H30F3N7O2/c1-23(2,3)36-21-18(20(30)31-13-32-21)19(34-36)14-8-10-15(11-9-14)24(4,5)22(37)33-17-12-16(38-35-17)25(6,7)26(27,28)29;1-23(2,3)36-21-18(20(30)31-13-32-21)19(34-36)14-8-10-15(11-9-14)24(4,5)22(37)33-17-12-16(35-38-17)25(6,7)26(27,28)29/h8-13H,1-7H3,(H2,30,31,32)(H,33,35,37);8-13H,1-7H3,(H,33,37)(H2,30,31,32)
• InChIKey: HKBNAFJKRXQTHL-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 249.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.13
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide?

The IUPAC name of 2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide (CID 167582787) is 2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide.

What is the SMILES notation for 2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide?

The canonical SMILES for 2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide is CC(C)(C(=O)Nc1cc(C(C)(C)C(F)(F)F)no1)c1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1.CC(C)(C(=O)Nc1cc(C(C)(C)C(F)(F)F)on1)c1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1.

What is the InChIKey of 2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide?

The InChIKey is HKBNAFJKRXQTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H30F3N7O2/c1-23(2,3)36-21-18(20(30)31-13-32-21)19(34-36)14-8-10-15(11-9-14)24(4,5)22(37)33-17-12-16(38-35-17)25(6,7)26(27,28)29;1-23(2,3)36-21-18(20(30)31-13-32-21)19(34-36)14-8-10-15(11-9-14)24(4,5)22(37)33-17-12-16(35-38-17)25(6,7)26(27,28)29/h8-13H,1-7H3,(H2,30,31,32)(H,33,35,37);8-13H,1-7H3,(H,33,37)(H2,30,31,32).

What are the key properties of 2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide?

2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide has a molecular weight of 1059.13 g/mol, XLogP of 11.15, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide is sourced from PubChem (CID 167582787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).