[3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-(methylamino)propyl] formate

C34H38Cl2N8O5 — CID 170232387

About [3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-(methylamino)propyl] formate

[3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-(methylamino)propyl] formate (PubChem CID 170232387) has the molecular formula C34H38Cl2N8O5 and a molecular weight of 709.64 g/mol. Its IUPAC name is [3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-(methylamino)propyl] formate.

Molecular Properties

• Compound Name: [3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-(methylamino)propyl] formate
• PubChem CID: 170232387
• Molecular Formula: C34H38Cl2N8O5
• Molecular Weight: 709.64 g/mol
• Exact Mass: 708.23
• IUPAC Name: [3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-(methylamino)propyl] formate
• SMILES: CNC(CNCc1ncc(-c2cccc(-c3cccc(-c4cnc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc1OC)COC=O
• InChI: InChI=1S/C34H38Cl2N8O5/c1-37-21(18-49-19-45)13-39-15-29-34(48-3)44-27(17-41-29)25-9-5-7-23(32(25)36)22-6-4-8-24(31(22)35)26-16-40-28(33(43-26)47-2)14-38-12-20-10-11-30(46)42-20/h4-9,16-17,19-21,37-39H,10-15,18H2,1-3H3,(H,42,46)
• InChIKey: DOSACCWVCPCQJK-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 161.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.64
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-(methylamino)propyl] formate (CID 170232387) is [3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-(methylamino)propyl] formate.

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

The canonical SMILES for [3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-(methylamino)propyl] formate is CNC(CNCc1ncc(-c2cccc(-c3cccc(-c4cnc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc1OC)COC=O.

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

The InChIKey is DOSACCWVCPCQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N8O5/c1-37-21(18-49-19-45)13-39-15-29-34(48-3)44-27(17-41-29)25-9-5-7-23(32(25)36)22-6-4-8-24(31(22)35)26-16-40-28(33(43-26)47-2)14-38-12-20-10-11-30(46)42-20/h4-9,16-17,19-21,37-39H,10-15,18H2,1-3H3,(H,42,46).

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

[3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-(methylamino)propyl] formate has a molecular weight of 709.64 g/mol, XLogP of 3.81, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-(methylamino)propyl] formate is sourced from PubChem (CID 170232387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).