5-[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 155379366

About 5-[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

5-[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 155379366) has the molecular formula C35H35FN6O2 and a molecular weight of 590.70 g/mol. Its IUPAC name is 5-[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: 5-[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: 155379366
• Molecular Formula: C35H35FN6O2
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.28
• IUPAC Name: 5-[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)c1CNCCC1CCC(=O)N1
• InChI: InChI=1S/C35H35FN6O2/c1-21-25(23-18-29(36)28(32(19-23)44-3)20-37-14-12-24-10-11-33(43)41-24)6-4-7-26(21)27-8-5-9-30(22(27)2)42-35-34-31(13-15-40-35)38-16-17-39-34/h4-9,13,15-19,24,37H,10-12,14,20H2,1-3H3,(H,40,42)(H,41,43)
• InChIKey: KTVMHFCNOQNNMT-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• 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	6.63
H-Bond Donors ≤ 5	3
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 5-[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 5-[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 155379366) is 5-[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 5-[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 5-[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)c1CNCCC1CCC(=O)N1.

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

What are the key properties of 5-[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?

5-[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 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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 155379366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).