1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one

C29H34F2N6O3 — CID 170794315

About 1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one

1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one (PubChem CID 170794315) has the molecular formula C29H34F2N6O3 and a molecular weight of 552.63 g/mol. Its IUPAC name is 1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one
• PubChem CID: 170794315
• Molecular Formula: C29H34F2N6O3
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.27
• IUPAC Name: 1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(C(=C/N)/C=N/C3CCCCO3)nc2C1
• InChI: InChI=1S/C29H34F2N6O3/c1-2-27(38)37-13-10-23-24(18-37)34-28(19(16-32)17-33-26-5-3-4-14-39-26)29(35-23)36-11-8-21(9-12-36)40-25-7-6-20(30)15-22(25)31/h2,6-7,15-17,21,26H,1,3-5,8-14,18,32H2/b19-16+,33-17+
• InChIKey: UCMAMZCXRIRGEN-JVWDSYQLSA-N
• XLogP: 3.77
• TPSA: 106.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one (CID 170794315) is 1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one is C=CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(C(=C/N)/C=N/C3CCCCO3)nc2C1.

What is the InChIKey of 1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one?

The InChIKey is UCMAMZCXRIRGEN-JVWDSYQLSA-N. The full InChI is InChI=1S/C29H34F2N6O3/c1-2-27(38)37-13-10-23-24(18-37)34-28(19(16-32)17-33-26-5-3-4-14-39-26)29(35-23)36-11-8-21(9-12-36)40-25-7-6-20(30)15-22(25)31/h2,6-7,15-17,21,26H,1,3-5,8-14,18,32H2/b19-16+,33-17+.

What are the key properties of 1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one?

1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one has a molecular weight of 552.63 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(E,3E)-1-amino-3-(oxan-2-ylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170794315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).