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

C32H32N8O3 — CID 121293516

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

4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 121293516) has the molecular formula C32H32N8O3 and a molecular weight of 576.66 g/mol. Its IUPAC name is 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 121293516
• Molecular Formula: C32H32N8O3
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.26
• IUPAC Name: 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: Nc1ncnc2c1c(C(=O)Nc1nc3cc(-c4ccccc4)ccc3o1)cn2[C@@H]1CCN(C(=O)/C=C/CN2CCCC2)C1
• InChI: InChI=1S/C32H32N8O3/c33-29-28-24(31(42)37-32-36-25-17-22(10-11-26(25)43-32)21-7-2-1-3-8-21)19-40(30(28)35-20-34-29)23-12-16-39(18-23)27(41)9-6-15-38-13-4-5-14-38/h1-3,6-11,17,19-20,23H,4-5,12-16,18H2,(H2,33,34,35)(H,36,37,42)/b9-6+/t23-/m1/s1
• InChIKey: WAOGJGDMQVRBIS-MFJULSPGSA-N
• XLogP: 4.50
• TPSA: 135.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	4.50
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-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 121293516) is 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is Nc1ncnc2c1c(C(=O)Nc1nc3cc(-c4ccccc4)ccc3o1)cn2[C@@H]1CCN(C(=O)/C=C/CN2CCCC2)C1.

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

The InChIKey is WAOGJGDMQVRBIS-MFJULSPGSA-N. The full InChI is InChI=1S/C32H32N8O3/c33-29-28-24(31(42)37-32-36-25-17-22(10-11-26(25)43-32)21-7-2-1-3-8-21)19-40(30(28)35-20-34-29)23-12-16-39(18-23)27(41)9-6-15-38-13-4-5-14-38/h1-3,6-11,17,19-20,23H,4-5,12-16,18H2,(H2,33,34,35)(H,36,37,42)/b9-6+/t23-/m1/s1.

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

4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 121293516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).