3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

C19H21F3N6O4 — CID 139331186

About 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 139331186) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 139331186
• Molecular Formula: C19H21F3N6O4
• Molecular Weight: 454.41 g/mol
• Exact Mass: 454.16
• IUPAC Name: 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)c1c(-c2cn(C(C)C)c3ncnc(N)c23)noc1C1CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H20N6O2.C2HF3O2/c1-8(2)23-6-10(11-15(18)20-7-21-16(11)23)13-12(17(24)19-3)14(25-22-13)9-4-5-9;3-2(4,5)1(6)7/h6-9H,4-5H2,1-3H3,(H,19,24)(H2,18,20,21);(H,6,7)
• InChIKey: KXGVUQWEHWMSSK-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 149.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.41
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 139331186) is 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1c(-c2cn(C(C)C)c3ncnc(N)c23)noc1C1CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is KXGVUQWEHWMSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2.C2HF3O2/c1-8(2)23-6-10(11-15(18)20-7-21-16(11)23)13-12(17(24)19-3)14(25-22-13)9-4-5-9;3-2(4,5)1(6)7/h6-9H,4-5H2,1-3H3,(H,19,24)(H2,18,20,21);(H,6,7).

What are the key properties of 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?

3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139331186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).