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

C34H33FN6O2 — CID 155288644

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

(5R)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 155288644) has the molecular formula C34H33FN6O2 and a molecular weight of 576.68 g/mol. Its IUPAC name is (5R)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 155288644
• Molecular Formula: C34H33FN6O2
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.26
• IUPAC Name: (5R)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C34H33FN6O2/c1-20-24(22-16-28(35)27(31(17-22)43-3)19-36-18-23-10-11-32(42)40-23)6-4-7-25(20)26-8-5-9-29(21(26)2)41-34-33-30(12-13-39-34)37-14-15-38-33/h4-9,12-17,23,36H,10-11,18-19H2,1-3H3,(H,39,41)(H,40,42)/t23-/m1/s1
• InChIKey: ZLCGCTLOLDGENY-HSZRJFAPSA-N
• XLogP: 6.24
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5R)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one (CID 155288644) is (5R)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5R)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC[C@H]1CCC(=O)N1.

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

The InChIKey is ZLCGCTLOLDGENY-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H33FN6O2/c1-20-24(22-16-28(35)27(31(17-22)43-3)19-36-18-23-10-11-32(42)40-23)6-4-7-25(20)26-8-5-9-29(21(26)2)41-34-33-30(12-13-39-34)37-14-15-38-33/h4-9,12-17,23,36H,10-11,18-19H2,1-3H3,(H,39,41)(H,40,42)/t23-/m1/s1.

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

(5R)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 576.68 g/mol, XLogP of 6.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 155288644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).