ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate

C31H30N6O4 — CID 141245625

About ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate

ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate (PubChem CID 141245625) has the molecular formula C31H30N6O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate
• PubChem CID: 141245625
• Molecular Formula: C31H30N6O4
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.23
• IUPAC Name: ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate
• SMILES: CCOC(=O)C1(c2ccccc2)C=CN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)C=C1
• InChI: InChI=1S/C31H30N6O4/c1-3-41-30(40)31(23-12-8-5-9-13-23)14-18-37(19-15-31)29(39)25-20-24-27(33-17-16-32-21(2)38)35-26(36-28(24)34-25)22-10-6-4-7-11-22/h4-15,18-20H,3,16-17H2,1-2H3,(H,32,38)(H2,33,34,35,36)
• InChIKey: CVKFJHBEWKUSGH-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate?

The IUPAC name of ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate (CID 141245625) is ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate?

The canonical SMILES for ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate is CCOC(=O)C1(c2ccccc2)C=CN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)C=C1.

What is the InChIKey of ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate?

The InChIKey is CVKFJHBEWKUSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O4/c1-3-41-30(40)31(23-12-8-5-9-13-23)14-18-37(19-15-31)29(39)25-20-24-27(33-17-16-32-21(2)38)35-26(36-28(24)34-25)22-10-6-4-7-11-22/h4-15,18-20H,3,16-17H2,1-2H3,(H,32,38)(H2,33,34,35,36).

What are the key properties of ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate?

ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate has a molecular weight of 550.62 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpyridine-4-carboxylate is sourced from PubChem (CID 141245625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).