(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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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

C98H87N21O19 — CID 158339169

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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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 158339169) has the molecular formula C98H87N21O19 and a molecular weight of 1862.90 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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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: 158339169
• Molecular Formula: C98H87N21O19
• Molecular Weight: 1862.90 g/mol
• Exact Mass: 1861.65
• 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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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(N)nc3N)CC(=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)cc4)c3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C28H22N4O5.C25H24N6O5.C25H23N5O5.C20H18N6O4/c1-37-22-7-6-20-15-32(26(35)23(20)11-22)16-28(12-24(33)31-27(28)36)9-8-17-10-21(14-30-13-17)18-2-4-19(5-3-18)25(29)34;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;1-35-19-4-3-17-14-30(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;1-30-13-3-2-12-9-26(17(28)14(12)6-13)10-20(7-15(27)24-18(20)29)5-4-11-8-23-19(22)25-16(11)21/h2-7,10-11,13-14H,12,15-16H2,1H3,(H2,29,34)(H,31,33,36);2-3,10,12H,5-6,8-9,11,13-14H2,1H3,(H2,26,27,29)(H,28,33,35);2-5,12-13H,7-8,10-11,14-15H2,1H3,(H2,27,28,33,34);2-3,6,8H,7,9-10H2,1H3,(H,24,27,29)(H4,21,22,23,25)/t28-;2*25-;20-/m1111/s1
• InChIKey: GQYHVZCEZPBPJT-JCYCXFJYSA-N
• XLogP: 2.71
• TPSA: 553.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1862.90
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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 158339169) 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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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(N)nc3N)CC(=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)cc4)c3)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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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 GQYHVZCEZPBPJT-JCYCXFJYSA-N. The full InChI is InChI=1S/C28H22N4O5.C25H24N6O5.C25H23N5O5.C20H18N6O4/c1-37-22-7-6-20-15-32(26(35)23(20)11-22)16-28(12-24(33)31-27(28)36)9-8-17-10-21(14-30-13-17)18-2-4-19(5-3-18)25(29)34;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;1-35-19-4-3-17-14-30(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;1-30-13-3-2-12-9-26(17(28)14(12)6-13)10-20(7-15(27)24-18(20)29)5-4-11-8-23-19(22)25-16(11)21/h2-7,10-11,13-14H,12,15-16H2,1H3,(H2,29,34)(H,31,33,36);2-3,10,12H,5-6,8-9,11,13-14H2,1H3,(H2,26,27,29)(H,28,33,35);2-5,12-13H,7-8,10-11,14-15H2,1H3,(H2,27,28,33,34);2-3,6,8H,7,9-10H2,1H3,(H,24,27,29)(H4,21,22,23,25)/t28-;2*25-;20-/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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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 1862.90 g/mol, XLogP of 2.71, 16 rotatable bonds, 9 hydrogen bond donors, and 30 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;(3S)-3-[2-(2,4-diaminopyrimidin-5-yl)ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide;(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 158339169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).