(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C35H39Cl2N7O4 — CID 139429933

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139429933) has the molecular formula C35H39Cl2N7O4 and a molecular weight of 692.65 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 139429933
• Molecular Formula: C35H39Cl2N7O4
• Molecular Weight: 692.65 g/mol
• Exact Mass: 691.24
• IUPAC Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@H]5CC[C@@H](CO)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C35H39Cl2N7O4/c1-47-34-29(15-38-14-22-11-12-31(46)42-22)40-16-27(43-34)25-7-3-5-23(32(25)36)24-6-4-8-26(33(24)37)28-17-41-30(35(44-28)48-2)18-39-21-10-9-20(13-21)19-45/h3-8,16-17,20-22,38-39,45H,9-15,18-19H2,1-2H3,(H,42,46)/t20-,21+,22+/m1/s1
• InChIKey: GYNJYWXQBPRMJA-FSSWDIPSSA-N
• XLogP: 5.21
• TPSA: 143.41 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	692.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139429933) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@H]5CC[C@@H](CO)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is GYNJYWXQBPRMJA-FSSWDIPSSA-N. The full InChI is InChI=1S/C35H39Cl2N7O4/c1-47-34-29(15-38-14-22-11-12-31(46)42-22)40-16-27(43-34)25-7-3-5-23(32(25)36)24-6-4-8-26(33(24)37)28-17-41-30(35(44-28)48-2)18-39-21-10-9-20(13-21)19-45/h3-8,16-17,20-22,38-39,45H,9-15,18-19H2,1-2H3,(H,42,46)/t20-,21+,22+/m1/s1.

What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 692.65 g/mol, XLogP of 5.21, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139429933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).