N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine

C36H40ClFN8O2 — CID 170226891

About N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine

N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine (PubChem CID 170226891) has the molecular formula C36H40ClFN8O2 and a molecular weight of 671.22 g/mol. Its IUPAC name is N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine
• PubChem CID: 170226891
• Molecular Formula: C36H40ClFN8O2
• Molecular Weight: 671.22 g/mol
• Exact Mass: 670.29
• IUPAC Name: N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine
• SMILES: C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5cnc(CNC[C@@H]6CCC(=C)N6)c(OC)n5)c4Cl)c3F)nc2OC)N1
• InChI: InChI=1S/C36H40ClFN8O2/c1-21-11-13-23(43-21)15-39-17-31-35(47-3)45-29(19-41-31)27-9-5-7-25(33(27)37)26-8-6-10-28(34(26)38)30-20-42-32(36(46-30)48-4)18-40-16-24-14-12-22(2)44-24/h5-10,19-20,23-24,39-40,43-44H,1-2,11-18H2,3-4H3/t23-,24-/m0/s1
• InChIKey: WBUXUNZIUXNXDH-ZEQRLZLVSA-N
• XLogP: 5.79
• TPSA: 118.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.22
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine?

The IUPAC name of N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine (CID 170226891) is N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine.

What is the SMILES notation for N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine?

The canonical SMILES for N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine is C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5cnc(CNC[C@@H]6CCC(=C)N6)c(OC)n5)c4Cl)c3F)nc2OC)N1.

What is the InChIKey of N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine?

The InChIKey is WBUXUNZIUXNXDH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H40ClFN8O2/c1-21-11-13-23(43-21)15-39-17-31-35(47-3)45-29(19-41-31)27-9-5-7-25(33(27)37)26-8-6-10-28(34(26)38)30-20-42-32(36(46-30)48-4)18-40-16-24-14-12-22(2)44-24/h5-10,19-20,23-24,39-40,43-44H,1-2,11-18H2,3-4H3/t23-,24-/m0/s1.

What are the key properties of N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine?

N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine has a molecular weight of 671.22 g/mol, XLogP of 5.79, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine is sourced from PubChem (CID 170226891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).