1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

C33H33F2N5O4 — CID 157344961

About 1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (PubChem CID 157344961) has the molecular formula C33H33F2N5O4 and a molecular weight of 601.65 g/mol. Its IUPAC name is 1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 157344961
• Molecular Formula: C33H33F2N5O4
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.25
• IUPAC Name: 1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• SMILES: O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4nc(NCCCN5CCOCC5)cnc34)c(F)c2)CC1
• InChI: InChI=1S/C33H33F2N5O4/c34-24-5-2-22(3-6-24)19-28(41)33(9-10-33)29(42)20-23-4-7-26(25(35)18-23)44-27-8-12-37-32-31(27)38-21-30(39-32)36-11-1-13-40-14-16-43-17-15-40/h2-8,12,18,21H,1,9-11,13-17,19-20H2,(H,36,37,39)
• InChIKey: BGVQTBXLJYBCTQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (CID 157344961) is 1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4nc(NCCCN5CCOCC5)cnc34)c(F)c2)CC1.

What is the InChIKey of 1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The InChIKey is BGVQTBXLJYBCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O4/c34-24-5-2-22(3-6-24)19-28(41)33(9-10-33)29(42)20-23-4-7-26(25(35)18-23)44-27-8-12-37-32-31(27)38-21-30(39-32)36-11-1-13-40-14-16-43-17-15-40/h2-8,12,18,21H,1,9-11,13-17,19-20H2,(H,36,37,39).

What are the key properties of 1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 601.65 g/mol, XLogP of 4.93, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-fluoro-4-[3-(3-morpholin-4-ylpropylamino)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 157344961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).