5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C28H25F2N7 — CID 130438177

About 5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 130438177) has the molecular formula C28H25F2N7 and a molecular weight of 497.55 g/mol. Its IUPAC name is 5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 130438177
• Molecular Formula: C28H25F2N7
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.21
• IUPAC Name: 5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C=C(c1ccc(Nc2ccc(CC)nc2)nc1F)c1c[nH]c2ncnc(NC(C)c3ccc(F)cc3)c12
• InChI: InChI=1S/C28H25F2N7/c1-4-20-9-10-21(13-31-20)36-24-12-11-22(26(30)37-24)16(2)23-14-32-27-25(23)28(34-15-33-27)35-17(3)18-5-7-19(29)8-6-18/h5-15,17H,2,4H2,1,3H3,(H,36,37)(H2,32,33,34,35)
• InChIKey: CGTZGQVAOUJGPW-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 130438177) is 5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C=C(c1ccc(Nc2ccc(CC)nc2)nc1F)c1c[nH]c2ncnc(NC(C)c3ccc(F)cc3)c12.

What is the InChIKey of 5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is CGTZGQVAOUJGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7/c1-4-20-9-10-21(13-31-20)36-24-12-11-22(26(30)37-24)16(2)23-14-32-27-25(23)28(34-15-33-27)35-17(3)18-5-7-19(29)8-6-18/h5-15,17H,2,4H2,1,3H3,(H,36,37)(H2,32,33,34,35).

What are the key properties of 5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 497.55 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[6-[(6-ethyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]ethenyl]-N-[1-(4-fluorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 130438177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).