N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide

C34H38Cl2N8O3 — CID 170228602

About N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide

N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide (PubChem CID 170228602) has the molecular formula C34H38Cl2N8O3 and a molecular weight of 677.64 g/mol. Its IUPAC name is N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide
• PubChem CID: 170228602
• Molecular Formula: C34H38Cl2N8O3
• Molecular Weight: 677.64 g/mol
• Exact Mass: 676.24
• IUPAC Name: N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide
• SMILES: C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5cnc(CNCCNC(C)=O)c(OC)n5)c4Cl)c3Cl)nc2OC)N1
• InChI: InChI=1S/C34H38Cl2N8O3/c1-20-11-12-22(42-20)15-38-17-30-34(47-4)44-28(19-41-30)26-10-6-8-24(32(26)36)23-7-5-9-25(31(23)35)27-18-40-29(33(43-27)46-3)16-37-13-14-39-21(2)45/h5-10,18-19,22,37-38,42H,1,11-17H2,2-4H3,(H,39,45)/t22-/m0/s1
• InChIKey: CQXPUKRDQFPBBJ-QFIPXVFZSA-N
• XLogP: 5.17
• TPSA: 135.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.64
LogP ≤ 5	5.17
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 N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide?

The IUPAC name of N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide (CID 170228602) is N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide?

The canonical SMILES for N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide is C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5cnc(CNCCNC(C)=O)c(OC)n5)c4Cl)c3Cl)nc2OC)N1.

What is the InChIKey of N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide?

The InChIKey is CQXPUKRDQFPBBJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H38Cl2N8O3/c1-20-11-12-22(42-20)15-38-17-30-34(47-4)44-28(19-41-30)26-10-6-8-24(32(26)36)23-7-5-9-25(31(23)35)27-18-40-29(33(43-27)46-3)16-37-13-14-39-21(2)45/h5-10,18-19,22,37-38,42H,1,11-17H2,2-4H3,(H,39,45)/t22-/m0/s1.

What are the key properties of N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide?

N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide has a molecular weight of 677.64 g/mol, XLogP of 5.17, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide is sourced from PubChem (CID 170228602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).