1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone

C26H28N8O2 — CID 45139234

About 1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone

1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone (PubChem CID 45139234) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone
• PubChem CID: 45139234
• Molecular Formula: C26H28N8O2
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.23
• IUPAC Name: 1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1
• InChI: InChI=1S/C26H28N8O2/c1-15(2)34-13-18(22-25(27)29-14-30-26(22)34)24(36)20-11-28-12-21(32-20)31-19-9-10-33(16(3)35)23(19)17-7-5-4-6-8-17/h4-8,11-15,19,23H,9-10H2,1-3H3,(H,31,32)(H2,27,29,30)/t19-,23-/m1/s1
• InChIKey: WAJYOJVNNBMVIM-AUSIDOKSSA-N
• XLogP: 3.39
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone (CID 45139234) is 1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1.

What is the InChIKey of 1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone?

The InChIKey is WAJYOJVNNBMVIM-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-15(2)34-13-18(22-25(27)29-14-30-26(22)34)24(36)20-11-28-12-21(32-20)31-19-9-10-33(16(3)35)23(19)17-7-5-4-6-8-17/h4-8,11-15,19,23H,9-10H2,1-3H3,(H,31,32)(H2,27,29,30)/t19-,23-/m1/s1.

What are the key properties of 1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone?

1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 484.56 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 45139234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).