1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone

C26H25FN8O2 — CID 67447039

About 1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone

1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 67447039) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
• PubChem CID: 67447039
• Molecular Formula: C26H25FN8O2
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Nc5ccc(C6CC6)nc5)nc4F)c23)C1
• InChI: InChI=1S/C26H25FN8O2/c1-14(36)35-9-8-17(12-35)33-26-22-19(11-29-25(22)30-13-31-26)23(37)18-5-7-21(34-24(18)27)32-16-4-6-20(28-10-16)15-2-3-15/h4-7,10-11,13,15,17H,2-3,8-9,12H2,1H3,(H,32,34)(H2,29,30,31,33)
• InChIKey: MBJUWWISCYQCJS-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone (CID 67447039) is 1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Nc5ccc(C6CC6)nc5)nc4F)c23)C1.

What is the InChIKey of 1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone?

The InChIKey is MBJUWWISCYQCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-14(36)35-9-8-17(12-35)33-26-22-19(11-29-25(22)30-13-31-26)23(37)18-5-7-21(34-24(18)27)32-16-4-6-20(28-10-16)15-2-3-15/h4-7,10-11,13,15,17H,2-3,8-9,12H2,1H3,(H,32,34)(H2,29,30,31,33).

What are the key properties of 1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone?

1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 500.54 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 67447039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).