(3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

C102H87FN20O22 — CID 160570124

About (3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

(3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 160570124) has the molecular formula C102H87FN20O22 and a molecular weight of 1963.93 g/mol. Its IUPAC name is (3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 160570124
• Molecular Formula: C102H87FN20O22
• Molecular Weight: 1963.93 g/mol
• Exact Mass: 1962.63
• IUPAC Name: (3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCC(=O)CC4)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc(N4CCC(=O)CC4)nc3N)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4ccc(C(N)=O)o4)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CCC43NC(=O)NC3=O)CC(=O)NC1=O)C2
• InChI: InChI=1S/C27H21FN4O6.C25H24N6O5.C25H19N5O6.C25H23N5O5/c1-38-18-5-3-16-12-32(22(34)20(16)21(18)28)13-26(11-19(33)29-23(26)35)8-6-14-2-4-17-15(10-14)7-9-27(17)24(36)30-25(37)31-27;1-36-18-3-2-16-13-31(22(34)19(16)10-18)14-25(11-20(33)28-23(25)35)7-4-15-12-27-24(29-21(15)26)30-8-5-17(32)6-9-30;1-35-17-3-2-15-12-30(22(32)18(15)9-17)13-25(23(33)28-24(34)29-25)7-6-14-8-16(11-27-10-14)19-4-5-20(36-19)21(26)31;1-35-19-4-3-17-14-30(22(32)20(17)12-19)15-25(23(33)27-24(34)28-25)9-6-16-2-5-21(26-13-16)29-10-7-18(31)8-11-29/h2-5,10H,7,9,11-13H2,1H3,(H,29,33,35)(H2,30,31,36,37);2-3,10,12H,5-6,8-9,11,13-14H2,1H3,(H2,26,27,29)(H,28,33,35);2-5,8-11H,12-13H2,1H3,(H2,26,31)(H2,28,29,33,34);2-5,12-13H,7-8,10-11,14-15H2,1H3,(H2,27,28,33,34)/t26-,27?;3*25-/m1111/s1
• InChIKey: RALAZJBWYYFSBU-BBVZPVDLSA-N
• XLogP: 3.01
• TPSA: 559.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.93
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 160570124) is (3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCC(=O)CC4)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc(N4CCC(=O)CC4)nc3N)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4ccc(C(N)=O)o4)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CCC43NC(=O)NC3=O)CC(=O)NC1=O)C2.

What is the InChIKey of (3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The InChIKey is RALAZJBWYYFSBU-BBVZPVDLSA-N. The full InChI is InChI=1S/C27H21FN4O6.C25H24N6O5.C25H19N5O6.C25H23N5O5/c1-38-18-5-3-16-12-32(22(34)20(16)21(18)28)13-26(11-19(33)29-23(26)35)8-6-14-2-4-17-15(10-14)7-9-27(17)24(36)30-25(37)31-27;1-36-18-3-2-16-13-31(22(34)19(16)10-18)14-25(11-20(33)28-23(25)35)7-4-15-12-27-24(29-21(15)26)30-8-5-17(32)6-9-30;1-35-17-3-2-15-12-30(22(32)18(15)9-17)13-25(23(33)28-24(34)29-25)7-6-14-8-16(11-27-10-14)19-4-5-20(36-19)21(26)31;1-35-19-4-3-17-14-30(22(32)20(17)12-19)15-25(23(33)27-24(34)28-25)9-6-16-2-5-21(26-13-16)29-10-7-18(31)8-11-29/h2-5,10H,7,9,11-13H2,1H3,(H,29,33,35)(H2,30,31,36,37);2-3,10,12H,5-6,8-9,11,13-14H2,1H3,(H2,26,27,29)(H,28,33,35);2-5,8-11H,12-13H2,1H3,(H2,26,31)(H2,28,29,33,34);2-5,12-13H,7-8,10-11,14-15H2,1H3,(H2,27,28,33,34)/t26-,27?;3*25-/m1111/s1.

What are the key properties of (3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

(3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 1963.93 g/mol, XLogP of 3.01, 16 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;6-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]furan-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(4-oxopiperidin-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 160570124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).