1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol

C27H33F2N7O2 — CID 170793920

About 1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol

1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol (PubChem CID 170793920) has the molecular formula C27H33F2N7O2 and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol.

Molecular Properties

• Compound Name: 1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
• PubChem CID: 170793920
• Molecular Formula: C27H33F2N7O2
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.27
• IUPAC Name: 1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
• SMILES: CC/N=C/C(=C\N)c1nc2cnc(C(O)C(C)(C)O)cc2nc1N1CCN(Cc2ccc(F)cc2F)CC1
• InChI: InChI=1S/C27H33F2N7O2/c1-4-31-14-18(13-30)24-26(34-21-12-22(25(37)27(2,3)38)32-15-23(21)33-24)36-9-7-35(8-10-36)16-17-5-6-19(28)11-20(17)29/h5-6,11-15,25,37-38H,4,7-10,16,30H2,1-3H3/b18-13+,31-14+
• InChIKey: IKPYWFYUOVEFAD-VBQSOVTOSA-N
• XLogP: 2.82
• TPSA: 123.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?

The IUPAC name of 1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol (CID 170793920) is 1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol.

What is the SMILES notation for 1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?

The canonical SMILES for 1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol is CC/N=C/C(=C\N)c1nc2cnc(C(O)C(C)(C)O)cc2nc1N1CCN(Cc2ccc(F)cc2F)CC1.

What is the InChIKey of 1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?

The InChIKey is IKPYWFYUOVEFAD-VBQSOVTOSA-N. The full InChI is InChI=1S/C27H33F2N7O2/c1-4-31-14-18(13-30)24-26(34-21-12-22(25(37)27(2,3)38)32-15-23(21)33-24)36-9-7-35(8-10-36)16-17-5-6-19(28)11-20(17)29/h5-6,11-15,25,37-38H,4,7-10,16,30H2,1-3H3/b18-13+,31-14+.

What are the key properties of 1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?

1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol has a molecular weight of 525.60 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 170793920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).