2-[[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]methylamino]-N-methylethanesulfonamide

C32H36Cl2N8O5S — CID 139430293

About 2-[[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]methylamino]-N-methylethanesulfonamide

2-[[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]methylamino]-N-methylethanesulfonamide (PubChem CID 139430293) has the molecular formula C32H36Cl2N8O5S and a molecular weight of 715.66 g/mol. Its IUPAC name is 2-[[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]methylamino]-N-methylethanesulfonamide.

Molecular Properties

• Compound Name: 2-[[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]methylamino]-N-methylethanesulfonamide
• PubChem CID: 139430293
• Molecular Formula: C32H36Cl2N8O5S
• Molecular Weight: 715.66 g/mol
• Exact Mass: 714.19
• IUPAC Name: 2-[[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]methylamino]-N-methylethanesulfonamide
• SMILES: CNS(=O)(=O)CCNCc1ncc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc1OC
• InChI: InChI=1S/C32H36Cl2N8O5S/c1-35-48(44,45)13-12-36-15-26-31(46-2)41-24(17-38-26)22-8-4-6-20(29(22)33)21-7-5-9-23(30(21)34)25-18-39-27(32(42-25)47-3)16-37-14-19-10-11-28(43)40-19/h4-9,17-19,35-37H,10-16H2,1-3H3,(H,40,43)/t19-/m0/s1
• InChIKey: BVFNNJUVZBKERC-IBGZPJMESA-N
• XLogP: 3.60
• TPSA: 169.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.66
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[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]methylamino]-N-methylethanesulfonamide?

The IUPAC name of 2-[[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]methylamino]-N-methylethanesulfonamide (CID 139430293) is 2-[[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]methylamino]-N-methylethanesulfonamide.

What is the SMILES notation for 2-[[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]methylamino]-N-methylethanesulfonamide?

The canonical SMILES for 2-[[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]methylamino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNCc1ncc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc1OC.

What is the InChIKey of 2-[[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]methylamino]-N-methylethanesulfonamide?

The InChIKey is BVFNNJUVZBKERC-IBGZPJMESA-N. The full InChI is InChI=1S/C32H36Cl2N8O5S/c1-35-48(44,45)13-12-36-15-26-31(46-2)41-24(17-38-26)22-8-4-6-20(29(22)33)21-7-5-9-23(30(21)34)25-18-39-27(32(42-25)47-3)16-37-14-19-10-11-28(43)40-19/h4-9,17-19,35-37H,10-16H2,1-3H3,(H,40,43)/t19-/m0/s1.

What are the key properties of 2-[[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]methylamino]-N-methylethanesulfonamide?

2-[[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]methylamino]-N-methylethanesulfonamide has a molecular weight of 715.66 g/mol, XLogP of 3.60, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[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]methylamino]-N-methylethanesulfonamide is sourced from PubChem (CID 139430293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).