(5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one

C36H37Cl2N9O3 — CID 139430055

About (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430055) has the molecular formula C36H37Cl2N9O3 and a molecular weight of 714.66 g/mol. Its IUPAC name is (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 139430055
• Molecular Formula: C36H37Cl2N9O3
• Molecular Weight: 714.66 g/mol
• Exact Mass: 713.24
• IUPAC Name: (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc5c(CNC[C@@H]6CCC(=O)N6)cn(C)c5n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C36H37Cl2N9O3/c1-47-19-20(13-39-14-21-9-11-30(48)43-21)34-35(47)45-27(18-42-34)25-7-3-5-23(32(25)37)24-6-4-8-26(33(24)38)28-17-41-29(36(46-28)50-2)16-40-15-22-10-12-31(49)44-22/h3-8,17-19,21-22,39-40H,9-16H2,1-2H3,(H,43,48)(H,44,49)/t21-,22+/m0/s1
• InChIKey: KEPAQTRQSCIGBM-FCHUYYIVSA-N
• XLogP: 4.81
• TPSA: 147.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.66
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430055) is (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc5c(CNC[C@@H]6CCC(=O)N6)cn(C)c5n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is KEPAQTRQSCIGBM-FCHUYYIVSA-N. The full InChI is InChI=1S/C36H37Cl2N9O3/c1-47-19-20(13-39-14-21-9-11-30(48)43-21)34-35(47)45-27(18-42-34)25-7-3-5-23(32(25)37)24-6-4-8-26(33(24)38)28-17-41-29(36(46-28)50-2)16-40-15-22-10-12-31(49)44-22/h3-8,17-19,21-22,39-40H,9-16H2,1-2H3,(H,43,48)(H,44,49)/t21-,22+/m0/s1.

What are the key properties of (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 714.66 g/mol, XLogP of 4.81, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).