4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one

C33H34Cl2N8O4 — CID 139429431

About 4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one

4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one (PubChem CID 139429431) has the molecular formula C33H34Cl2N8O4 and a molecular weight of 677.59 g/mol. Its IUPAC name is 4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one
• PubChem CID: 139429431
• Molecular Formula: C33H34Cl2N8O4
• Molecular Weight: 677.59 g/mol
• Exact Mass: 676.21
• IUPAC Name: 4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CCNC(=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C33H34Cl2N8O4/c1-46-32-26(14-36-13-19-9-10-28(44)40-19)38-15-24(41-32)22-7-3-5-20(30(22)34)21-6-4-8-23(31(21)35)25-16-39-27(33(42-25)47-2)17-43-12-11-37-29(45)18-43/h3-8,15-16,19,36H,9-14,17-18H2,1-2H3,(H,37,45)(H,40,44)/t19-/m0/s1
• InChIKey: KRWIRYSQHSTZDB-IBGZPJMESA-N
• XLogP: 3.89
• TPSA: 143.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.59
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one?

The IUPAC name of 4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one (CID 139429431) is 4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one.

What is the SMILES notation for 4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one?

The canonical SMILES for 4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CCNC(=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one?

The InChIKey is KRWIRYSQHSTZDB-IBGZPJMESA-N. The full InChI is InChI=1S/C33H34Cl2N8O4/c1-46-32-26(14-36-13-19-9-10-28(44)40-19)38-15-24(41-32)22-7-3-5-20(30(22)34)21-6-4-8-23(31(21)35)25-16-39-27(33(42-25)47-2)17-43-12-11-37-29(45)18-43/h3-8,15-16,19,36H,9-14,17-18H2,1-2H3,(H,37,45)(H,40,44)/t19-/m0/s1.

What are the key properties of 4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one?

4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one has a molecular weight of 677.59 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 139429431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).