4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C32H34N8O3 — CID 121293524

About 4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 121293524) has the molecular formula C32H34N8O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is 4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 121293524
• Molecular Formula: C32H34N8O3
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.28
• IUPAC Name: 4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: CCN(CC)C/C=C/C(=O)N1CC[C@@H](n2cc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C32H34N8O3/c1-3-38(4-2)15-8-11-27(41)39-16-14-23(18-39)40-19-24(28-29(33)34-20-35-30(28)40)31(42)37-32-36-25-17-22(12-13-26(25)43-32)21-9-6-5-7-10-21/h5-13,17,19-20,23H,3-4,14-16,18H2,1-2H3,(H2,33,34,35)(H,36,37,42)/b11-8+/t23-/m1/s1
• InChIKey: XOMPMLIHBWZPPT-OXHGWOFKSA-N
• XLogP: 4.75
• TPSA: 135.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 121293524) is 4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is CCN(CC)C/C=C/C(=O)N1CC[C@@H](n2cc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1.

What is the InChIKey of 4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is XOMPMLIHBWZPPT-OXHGWOFKSA-N. The full InChI is InChI=1S/C32H34N8O3/c1-3-38(4-2)15-8-11-27(41)39-16-14-23(18-39)40-19-24(28-29(33)34-20-35-30(28)40)31(42)37-32-36-25-17-22(12-13-26(25)43-32)21-9-6-5-7-10-21/h5-13,17,19-20,23H,3-4,14-16,18H2,1-2H3,(H2,33,34,35)(H,36,37,42)/b11-8+/t23-/m1/s1.

What are the key properties of 4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?

4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 578.68 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[(3R)-1-[(E)-4-(diethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 121293524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).