1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one

C35H35FN6O2 — CID 155288369

About 1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one

1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one (PubChem CID 155288369) has the molecular formula C35H35FN6O2 and a molecular weight of 590.70 g/mol. Its IUPAC name is 1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one
• PubChem CID: 155288369
• Molecular Formula: C35H35FN6O2
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.28
• IUPAC Name: 1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one
• SMILES: COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNCCN1CCCC1=O
• InChI: InChI=1S/C35H35FN6O2/c1-22-25(24-19-29(36)28(32(20-24)44-3)21-37-16-18-42-17-6-11-33(42)43)7-4-8-26(22)27-9-5-10-30(23(27)2)41-35-34-31(12-13-40-35)38-14-15-39-34/h4-5,7-10,12-15,19-20,37H,6,11,16-18,21H2,1-3H3,(H,40,41)
• InChIKey: KQKSFQTWVYBABZ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one (CID 155288369) is 1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNCCN1CCCC1=O.

What is the InChIKey of 1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one?

The InChIKey is KQKSFQTWVYBABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O2/c1-22-25(24-19-29(36)28(32(20-24)44-3)21-37-16-18-42-17-6-11-33(42)43)7-4-8-26(22)27-9-5-10-30(23(27)2)41-35-34-31(12-13-40-35)38-14-15-39-34/h4-5,7-10,12-15,19-20,37H,6,11,16-18,21H2,1-3H3,(H,40,41).

What are the key properties of 1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one?

1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 590.70 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 155288369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).