5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C33H37Cl2N7O4 — CID 170233047

About 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]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-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170233047) has the molecular formula C33H37Cl2N7O4 and a molecular weight of 666.61 g/mol. Its IUPAC name is 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]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-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170233047
• Molecular Formula: C33H37Cl2N7O4
• Molecular Weight: 666.61 g/mol
• Exact Mass: 665.23
• IUPAC Name: 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC(C)(C)CO)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C33H37Cl2N7O4/c1-33(2,18-43)39-17-27-32(46-4)42-25(16-38-27)23-10-6-8-21(30(23)35)20-7-5-9-22(29(20)34)24-15-37-26(31(41-24)45-3)14-36-13-19-11-12-28(44)40-19/h5-10,15-16,19,36,39,43H,11-14,17-18H2,1-4H3,(H,40,44)
• InChIKey: PDHMCEPMWIZFTC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 143.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.61
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]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-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 170233047) is 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]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-[[(1-hydroxy-2-methylpropan-2-yl)amino]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-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC(C)(C)CO)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1.

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

The InChIKey is PDHMCEPMWIZFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N7O4/c1-33(2,18-43)39-17-27-32(46-4)42-25(16-38-27)23-10-6-8-21(30(23)35)20-7-5-9-22(29(20)34)24-15-37-26(31(41-24)45-3)14-36-13-19-11-12-28(44)40-19/h5-10,15-16,19,36,39,43H,11-14,17-18H2,1-4H3,(H,40,44).

What are the key properties of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]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-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 666.61 g/mol, XLogP of 4.82, 13 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-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170233047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).