2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide

C54H62F6N12O4 — CID 167561383

About 2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide

2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide (PubChem CID 167561383) has the molecular formula C54H62F6N12O4 and a molecular weight of 1057.16 g/mol. Its IUPAC name is 2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-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-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide
• PubChem CID: 167561383
• Molecular Formula: C54H62F6N12O4
• Molecular Weight: 1057.16 g/mol
• Exact Mass: 1056.49
• IUPAC Name: 2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-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(-c2cn(C(C)(C)C)c3ncnc(N)c23)cc1.CC(C)(C(=O)Nc1cc(C(C)(C)C(F)(F)F)on1)c1ccc(-c2cn(C(C)(C)C)c3ncnc(N)c23)cc1
• InChI: InChI=1S/2C27H31F3N6O2/c1-24(2,3)36-13-17(20-21(31)32-14-33-22(20)36)15-8-10-16(11-9-15)25(4,5)23(37)34-19-12-18(38-35-19)26(6,7)27(28,29)30;1-24(2,3)36-13-17(20-21(31)32-14-33-22(20)36)15-8-10-16(11-9-15)25(4,5)23(37)34-19-12-18(35-38-19)26(6,7)27(28,29)30/h8-14H,1-7H3,(H2,31,32,33)(H,34,35,37);8-14H,1-7H3,(H,34,37)(H2,31,32,33)
• InChIKey: DRYHVQBHFWUCLF-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 223.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.16
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-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-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide (CID 167561383) is 2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-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-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-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-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-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(-c2cn(C(C)(C)C)c3ncnc(N)c23)cc1.CC(C)(C(=O)Nc1cc(C(C)(C)C(F)(F)F)on1)c1ccc(-c2cn(C(C)(C)C)c3ncnc(N)c23)cc1.

What is the InChIKey of 2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide?

The InChIKey is DRYHVQBHFWUCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31F3N6O2/c1-24(2,3)36-13-17(20-21(31)32-14-33-22(20)36)15-8-10-16(11-9-15)25(4,5)23(37)34-19-12-18(38-35-19)26(6,7)27(28,29)30;1-24(2,3)36-13-17(20-21(31)32-14-33-22(20)36)15-8-10-16(11-9-15)25(4,5)23(37)34-19-12-18(35-38-19)26(6,7)27(28,29)30/h8-14H,1-7H3,(H2,31,32,33)(H,34,35,37);8-14H,1-7H3,(H,34,37)(H2,31,32,33).

What are the key properties of 2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide?

2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-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 1057.16 g/mol, XLogP of 12.36, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-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 167561383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).