5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C35H37Cl2N9O4 — CID 170231152

About 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-(2-hydroxyethyl)pyrazol-4-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170231152) has the molecular formula C35H37Cl2N9O4 and a molecular weight of 718.65 g/mol. Its IUPAC name is 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-(2-hydroxyethyl)pyrazol-4-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170231152
• Molecular Formula: C35H37Cl2N9O4
• Molecular Weight: 718.65 g/mol
• Exact Mass: 717.23
• IUPAC Name: 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cnc1CNCc1cnn(CCO)c1
• InChI: InChI=1S/C35H37Cl2N9O4/c1-49-34-29(16-38-13-21-14-42-46(20-21)11-12-47)40-18-27(44-34)25-7-3-5-23(32(25)36)24-6-4-8-26(33(24)37)28-19-41-30(35(45-28)50-2)17-39-15-22-9-10-31(48)43-22/h3-8,14,18-20,22,38-39,47H,9-13,15-17H2,1-2H3,(H,43,48)
• InChIKey: NEUWIBGPXSABID-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 161.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-(2-hydroxyethyl)pyrazol-4-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 170231152) is 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-(2-hydroxyethyl)pyrazol-4-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cnc1CNCc1cnn(CCO)c1.

What is the InChIKey of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is NEUWIBGPXSABID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N9O4/c1-49-34-29(16-38-13-21-14-42-46(20-21)11-12-47)40-18-27(44-34)25-7-3-5-23(32(25)36)24-6-4-8-26(33(24)37)28-19-41-30(35(45-28)50-2)17-39-15-22-9-10-31(48)43-22/h3-8,14,18-20,22,38-39,47H,9-13,15-17H2,1-2H3,(H,43,48).

What are the key properties of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-(2-hydroxyethyl)pyrazol-4-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 718.65 g/mol, XLogP of 4.44, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170231152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).