(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C34H36Cl3N9O2 — CID 139429442

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139429442) has the molecular formula C34H36Cl3N9O2 and a molecular weight of 709.08 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 139429442
• Molecular Formula: C34H36Cl3N9O2
• Molecular Weight: 709.08 g/mol
• Exact Mass: 707.21
• IUPAC Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: CN(C)c1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(Cl)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H36Cl3N9O2/c1-46(2)34-28(16-39-14-20-10-12-30(48)43-20)41-18-26(45-34)24-8-4-6-22(32(24)36)21-5-3-7-23(31(21)35)25-17-40-27(33(37)44-25)15-38-13-19-9-11-29(47)42-19/h3-8,17-20,38-39H,9-16H2,1-2H3,(H,42,47)(H,43,48)/t19-,20-/m0/s1
• InChIKey: GDEYUTOXPQBZLQ-PMACEKPBSA-N
• XLogP: 5.03
• TPSA: 137.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.08
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139429442) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is CN(C)c1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(Cl)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is GDEYUTOXPQBZLQ-PMACEKPBSA-N. The full InChI is InChI=1S/C34H36Cl3N9O2/c1-46(2)34-28(16-39-14-20-10-12-30(48)43-20)41-18-26(45-34)24-8-4-6-22(32(24)36)21-5-3-7-23(31(21)35)25-17-40-27(33(37)44-25)15-38-13-19-9-11-29(47)42-19/h3-8,17-20,38-39H,9-16H2,1-2H3,(H,42,47)(H,43,48)/t19-,20-/m0/s1.

What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 709.08 g/mol, XLogP of 5.03, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139429442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).