(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C35H39Cl2N7O4 — CID 139430054

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430054) 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-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-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-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 139430054
• Molecular Formula: C35H39Cl2N7O4
• Molecular Weight: 692.65 g/mol
• Exact Mass: 691.24
• IUPAC Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COCC1CC(NCc2ncc(-c3cccc(-c4cccc(-c5cnc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)nc2OC)C1
• InChI: InChI=1S/C35H39Cl2N7O4/c1-46-19-20-12-22(13-20)39-18-30-35(48-3)44-28(17-41-30)26-9-5-7-24(33(26)37)23-6-4-8-25(32(23)36)27-16-40-29(34(43-27)47-2)15-38-14-21-10-11-31(45)42-21/h4-9,16-17,20-22,38-39H,10-15,18-19H2,1-3H3,(H,42,45)/t20?,21-,22?/m0/s1
• InChIKey: QNDXREQZIZHYQL-ORFBVSJDSA-N
• XLogP: 5.47
• TPSA: 132.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-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-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430054) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-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-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-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-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COCC1CC(NCc2ncc(-c3cccc(-c4cccc(-c5cnc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)nc2OC)C1.

What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is QNDXREQZIZHYQL-ORFBVSJDSA-N. The full InChI is InChI=1S/C35H39Cl2N7O4/c1-46-19-20-12-22(13-20)39-18-30-35(48-3)44-28(17-41-30)26-9-5-7-24(33(26)37)23-6-4-8-25(32(23)36)27-16-40-29(34(43-27)47-2)15-38-14-21-10-11-31(45)42-21/h4-9,16-17,20-22,38-39H,10-15,18-19H2,1-3H3,(H,42,45)/t20?,21-,22?/m0/s1.

What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 692.65 g/mol, XLogP of 5.47, 14 rotatable bonds, 3 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-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).