(5S)-5-[[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C33H30ClFN6O2 — CID 155288516

About (5S)-5-[[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 155288516) has the molecular formula C33H30ClFN6O2 and a molecular weight of 597.09 g/mol. Its IUPAC name is (5S)-5-[[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 155288516
• Molecular Formula: C33H30ClFN6O2
• Molecular Weight: 597.09 g/mol
• Exact Mass: 596.21
• IUPAC Name: (5S)-5-[[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2C)cc(F)c1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C33H30ClFN6O2/c1-19-22(20-15-26(35)25(29(16-20)43-2)18-36-17-21-9-10-30(42)40-21)5-3-6-23(19)24-7-4-8-27(31(24)34)41-33-32-28(11-12-39-33)37-13-14-38-32/h3-8,11-16,21,36H,9-10,17-18H2,1-2H3,(H,39,41)(H,40,42)/t21-/m0/s1
• InChIKey: BJDNBAGCTMGMNY-NRFANRHFSA-N
• XLogP: 6.58
• 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	597.09
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 155288516) is (5S)-5-[[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-5-[[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2C)cc(F)c1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is BJDNBAGCTMGMNY-NRFANRHFSA-N. The full InChI is InChI=1S/C33H30ClFN6O2/c1-19-22(20-15-26(35)25(29(16-20)43-2)18-36-17-21-9-10-30(42)40-21)5-3-6-23(19)24-7-4-8-27(31(24)34)41-33-32-28(11-12-39-33)37-13-14-38-32/h3-8,11-16,21,36H,9-10,17-18H2,1-2H3,(H,39,41)(H,40,42)/t21-/m0/s1.

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

(5S)-5-[[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 597.09 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 155288516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).