2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide

C56H64FN13O9 — CID 166139443

About 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide

2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 166139443) has the molecular formula C56H64FN13O9 and a molecular weight of 1082.21 g/mol. Its IUPAC name is 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 166139443
• Molecular Formula: C56H64FN13O9
• Molecular Weight: 1082.21 g/mol
• Exact Mass: 1081.49
• IUPAC Name: 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide
• SMILES: C=C(CNc1ccc2c(-c3ccccc3CNc3nc(NC[C@H]4CCN(CCOCCOCCNC(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@@H]4O)nc4c(C(C)C)cnn34)nccc2c1)C(=O)CF
• InChI: InChI=1S/C56H64FN13O9/c1-33(2)42-30-64-70-51(42)66-55(67-56(70)63-28-36-7-4-5-8-39(36)50-40-12-11-38(25-35(40)15-17-59-50)60-27-34(3)45(71)26-57)62-29-37-16-19-68(32-46(37)72)20-22-79-24-23-78-21-18-58-48(74)31-61-43-10-6-9-41-49(43)54(77)69(53(41)76)44-13-14-47(73)65-52(44)75/h4-12,15,17,25,30,33,37,44,46,60-61,72H,3,13-14,16,18-24,26-29,31-32H2,1-2H3,(H,58,74)(H,65,73,75)(H2,62,63,66,67)/t37-,44?,46+/m1/s1
• InChIKey: NKLYRKAPSWLZAL-XPTXOWEHSA-N
• XLogP: 4.34
• TPSA: 275.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.21
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide (CID 166139443) is 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide is C=C(CNc1ccc2c(-c3ccccc3CNc3nc(NC[C@H]4CCN(CCOCCOCCNC(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@@H]4O)nc4c(C(C)C)cnn34)nccc2c1)C(=O)CF.

What is the InChIKey of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is NKLYRKAPSWLZAL-XPTXOWEHSA-N. The full InChI is InChI=1S/C56H64FN13O9/c1-33(2)42-30-64-70-51(42)66-55(67-56(70)63-28-36-7-4-5-8-39(36)50-40-12-11-38(25-35(40)15-17-59-50)60-27-34(3)45(71)26-57)62-29-37-16-19-68(32-46(37)72)20-22-79-24-23-78-21-18-58-48(74)31-61-43-10-6-9-41-49(43)54(77)69(53(41)76)44-13-14-47(73)65-52(44)75/h4-12,15,17,25,30,33,37,44,46,60-61,72H,3,13-14,16,18-24,26-29,31-32H2,1-2H3,(H,58,74)(H,65,73,75)(H2,62,63,66,67)/t37-,44?,46+/m1/s1.

What are the key properties of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide?

2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 1082.21 g/mol, XLogP of 4.34, 26 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[(3R,4R)-4-[[[4-[[2-[6-[(4-fluoro-2-methylidene-3-oxobutyl)amino]isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 166139443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).