N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C29H26N6O3 — CID 141245599

About N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 141245599) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 141245599
• Molecular Formula: C29H26N6O3
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3C=CC(C=O)(c4ccccc4)C=C3)cc12
• InChI: InChI=1S/C29H26N6O3/c1-20(37)30-14-15-31-26-23-18-24(32-27(23)34-25(33-26)21-8-4-2-5-9-21)28(38)35-16-12-29(19-36,13-17-35)22-10-6-3-7-11-22/h2-13,16-19H,14-15H2,1H3,(H,30,37)(H2,31,32,33,34)
• InChIKey: RJSAJZXCLOQHCD-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 141245599) is N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3C=CC(C=O)(c4ccccc4)C=C3)cc12.

What is the InChIKey of N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is RJSAJZXCLOQHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-20(37)30-14-15-31-26-23-18-24(32-27(23)34-25(33-26)21-8-4-2-5-9-21)28(38)35-16-12-29(19-36,13-17-35)22-10-6-3-7-11-22/h2-13,16-19H,14-15H2,1H3,(H,30,37)(H2,31,32,33,34).

What are the key properties of N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 506.57 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(4-formyl-4-phenylpyridine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 141245599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).