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

C33H30ClFN6O2 — CID 155379534

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

(5S)-5-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]piperidin-2-one (PubChem CID 155379534) has the molecular formula C33H30ClFN6O2 and a molecular weight of 597.09 g/mol. Its IUPAC name is (5S)-5-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]piperidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]piperidin-2-one
• PubChem CID: 155379534
• Molecular Formula: C33H30ClFN6O2
• Molecular Weight: 597.09 g/mol
• Exact Mass: 596.21
• IUPAC Name: (5S)-5-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]piperidin-2-one
• SMILES: COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2Cl)cc(F)c1CN[C@H]1CCC(=O)NC1
• InChI: InChI=1S/C33H30ClFN6O2/c1-19-22(5-4-8-27(19)41-33-32-28(11-12-38-33)36-13-14-37-32)24-7-3-6-23(31(24)34)20-15-26(35)25(29(16-20)43-2)18-39-21-9-10-30(42)40-17-21/h3-8,11-16,21,39H,9-10,17-18H2,1-2H3,(H,38,41)(H,40,42)/t21-/m0/s1
• InChIKey: NXDKZVGDQJVCKC-NRFANRHFSA-N
• XLogP: 6.58
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• 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-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]piperidin-2-one?

The IUPAC name of (5S)-5-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]piperidin-2-one (CID 155379534) is (5S)-5-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]piperidin-2-one.

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

The canonical SMILES for (5S)-5-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]piperidin-2-one is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2Cl)cc(F)c1CN[C@H]1CCC(=O)NC1.

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

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

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

(5S)-5-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]piperidin-2-one has a molecular weight of 597.09 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]piperidin-2-one is sourced from PubChem (CID 155379534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).