(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

C87H90F2N16O12 — CID 160526374

About (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 160526374) has the molecular formula C87H90F2N16O12 and a molecular weight of 1589.77 g/mol. Its IUPAC name is (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 160526374
• Molecular Formula: C87H90F2N16O12
• Molecular Weight: 1589.77 g/mol
• Exact Mass: 1588.69
• IUPAC Name: (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• SMILES: CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)CC(=O)NC3=O)cn2)CC1.CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cn2)CC1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)nc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C31H29FN6O4.C28H30FN5O4.C28H31N5O4/c1-42-25-5-3-22-18-38(29(40)27(22)28(25)32)20-31(16-26(39)35-30(31)41)9-6-21-2-4-23(34-17-21)19-36-12-14-37(15-13-36)24-7-10-33-11-8-24;1-3-32-10-12-33(13-11-32)17-21-6-4-19(15-30-21)8-9-28(14-23(35)31-27(28)37)18-34-16-20-5-7-22(38-2)25(29)24(20)26(34)36;1-3-31-10-12-32(13-11-31)18-22-6-4-20(16-29-22)8-9-28(15-25(34)30-27(28)36)19-33-17-21-5-7-23(37-2)14-24(21)26(33)35/h2-5,7-8,10-11,17H,12-16,18-20H2,1H3,(H,35,39,41);4-7,15H,3,10-14,16-18H2,1-2H3,(H,31,35,37);4-7,14,16H,3,10-13,15,17-19H2,1-2H3,(H,30,34,36)/t31-;2*28-/m111/s1
• InChIKey: QUYHSWBKGJQJAE-KPFQARAXSA-N
• XLogP: 4.66
• TPSA: 298.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1589.77
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (CID 160526374) is (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)CC(=O)NC3=O)cn2)CC1.CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cn2)CC1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)nc3)CC(=O)NC1=O)C2.

What is the InChIKey of (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The InChIKey is QUYHSWBKGJQJAE-KPFQARAXSA-N. The full InChI is InChI=1S/C31H29FN6O4.C28H30FN5O4.C28H31N5O4/c1-42-25-5-3-22-18-38(29(40)27(22)28(25)32)20-31(16-26(39)35-30(31)41)9-6-21-2-4-23(34-17-21)19-36-12-14-37(15-13-36)24-7-10-33-11-8-24;1-3-32-10-12-33(13-11-32)17-21-6-4-19(15-30-21)8-9-28(14-23(35)31-27(28)37)18-34-16-20-5-7-22(38-2)25(29)24(20)26(34)36;1-3-31-10-12-32(13-11-31)18-22-6-4-20(16-29-22)8-9-28(15-25(34)30-27(28)36)19-33-17-21-5-7-23(37-2)14-24(21)26(33)35/h2-5,7-8,10-11,17H,12-16,18-20H2,1H3,(H,35,39,41);4-7,15H,3,10-14,16-18H2,1-2H3,(H,31,35,37);4-7,14,16H,3,10-13,15,17-19H2,1-2H3,(H,30,34,36)/t31-;2*28-/m111/s1.

What are the key properties of (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 1589.77 g/mol, XLogP of 4.66, 18 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 160526374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).