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

C26H25FN8O2 — CID 67447135

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

4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 67447135) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

• Compound Name: 4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 67447135
• Molecular Formula: C26H25FN8O2
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.21
• IUPAC Name: 4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: CN1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Nc5ccc(C6CC6)nc5)nc4F)c23)CC1=O
• InChI: InChI=1S/C26H25FN8O2/c1-35-9-8-15(10-21(35)36)33-26-22-18(12-29-25(22)30-13-31-26)23(37)17-5-7-20(34-24(17)27)32-16-4-6-19(28-11-16)14-2-3-14/h4-7,11-15H,2-3,8-10H2,1H3,(H,32,34)(H2,29,30,31,33)
• InChIKey: YUNLJTVRPLBFTN-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 4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The IUPAC name of 4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 67447135) is 4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

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

The canonical SMILES for 4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Nc5ccc(C6CC6)nc5)nc4F)c23)CC1=O.

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

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

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

4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one 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 4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 67447135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).