5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C34H35Cl2N9O3 — CID 170232168

About 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170232168) has the molecular formula C34H35Cl2N9O3 and a molecular weight of 688.62 g/mol. Its IUPAC name is 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170232168
• Molecular Formula: C34H35Cl2N9O3
• Molecular Weight: 688.62 g/mol
• Exact Mass: 687.22
• IUPAC Name: 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cnc1CNCCc1ncc[nH]1
• InChI: InChI=1S/C34H35Cl2N9O3/c1-47-33-27(16-37-12-11-29-39-13-14-40-29)41-18-25(44-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-19-42-28(34(45-26)48-2)17-38-15-20-9-10-30(46)43-20/h3-8,13-14,18-20,37-38H,9-12,15-17H2,1-2H3,(H,39,40)(H,43,46)
• InChIKey: YLUUABATYSOLCA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 151.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 170232168) is 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cnc1CNCCc1ncc[nH]1.

What is the InChIKey of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is YLUUABATYSOLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N9O3/c1-47-33-27(16-37-12-11-29-39-13-14-40-29)41-18-25(44-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-19-42-28(34(45-26)48-2)17-38-15-20-9-10-30(46)43-20/h3-8,13-14,18-20,37-38H,9-12,15-17H2,1-2H3,(H,39,40)(H,43,46).

What are the key properties of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 688.62 g/mol, XLogP of 5.02, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170232168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).