acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine

C39H49FN8O2 — CID 143666869

About acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine

acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine (PubChem CID 143666869) has the molecular formula C39H49FN8O2 and a molecular weight of 680.87 g/mol. Its IUPAC name is acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine.

Molecular Properties

• Compound Name: acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine
• PubChem CID: 143666869
• Molecular Formula: C39H49FN8O2
• Molecular Weight: 680.87 g/mol
• Exact Mass: 680.40
• IUPAC Name: acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine
• SMILES: C#C.C=C(Nc1ccc(C)cc1)N1CCN(c2ncnc3[nH]c4cc(CC)c(OC)cc4c23)CC1.CC.CNC(=O)c1ccc(F)cc1.[H]N=C
• InChI: InChI=1S/C26H30N6O.C8H8FNO.C2H6.C2H2.CH3N/c1-5-19-14-22-21(15-23(19)33-4)24-25(30-22)27-16-28-26(24)32-12-10-31(11-13-32)18(3)29-20-8-6-17(2)7-9-20;1-10-8(11)6-2-4-7(9)5-3-6;3*1-2/h6-9,14-16,29H,3,5,10-13H2,1-2,4H3,(H,27,28,30);2-5H,1H3,(H,10,11);1-2H3;1-2H;2H,1H2
• InChIKey: OAMIPEFSTQIKDP-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 122.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.87
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine?

The IUPAC name of acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine (CID 143666869) is acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine.

What is the SMILES notation for acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine?

The canonical SMILES for acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine is C#C.C=C(Nc1ccc(C)cc1)N1CCN(c2ncnc3[nH]c4cc(CC)c(OC)cc4c23)CC1.CC.CNC(=O)c1ccc(F)cc1.[H]N=C.

What is the InChIKey of acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine?

The InChIKey is OAMIPEFSTQIKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O.C8H8FNO.C2H6.C2H2.CH3N/c1-5-19-14-22-21(15-23(19)33-4)24-25(30-22)27-16-28-26(24)32-12-10-31(11-13-32)18(3)29-20-8-6-17(2)7-9-20;1-10-8(11)6-2-4-7(9)5-3-6;3*1-2/h6-9,14-16,29H,3,5,10-13H2,1-2,4H3,(H,27,28,30);2-5H,1H3,(H,10,11);1-2H3;1-2H;2H,1H2.

What are the key properties of acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine?

acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine has a molecular weight of 680.87 g/mol, XLogP of 7.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;ethane;N-[1-[4-(7-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]ethenyl]-4-methylaniline;4-fluoro-N-methylbenzamide;methanimine is sourced from PubChem (CID 143666869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).