2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide

C48H49N9O9 — CID 157494532

About 2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide

2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide (PubChem CID 157494532) has the molecular formula C48H49N9O9 and a molecular weight of 895.97 g/mol. Its IUPAC name is 2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide
• PubChem CID: 157494532
• Molecular Formula: C48H49N9O9
• Molecular Weight: 895.97 g/mol
• Exact Mass: 895.37
• IUPAC Name: 2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide
• SMILES: C=CC(=O)Cc1cc(-c2nn(C3CCN(CC(=O)NCCCCCC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
• InChI: InChI=1S/C48H49N9O9/c1-2-32(58)25-30-24-29(15-17-37(30)66-34-11-6-3-7-12-34)43-42-44(49)51-28-52-45(42)57(54-43)31-19-22-55(23-20-31)26-40(61)50-21-8-4-5-10-33(59)27-65-38-14-9-13-35-41(38)48(64)56(47(35)63)36-16-18-39(60)53-46(36)62/h2-3,6-7,9,11-15,17,24,28,31,36H,1,4-5,8,10,16,18-23,25-27H2,(H,50,61)(H2,49,51,52)(H,53,60,62)
• InChIKey: USOCXSFXXUUQSA-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 238.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.97
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide?

The IUPAC name of 2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide (CID 157494532) is 2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide.

What is the SMILES notation for 2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide?

The canonical SMILES for 2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide is C=CC(=O)Cc1cc(-c2nn(C3CCN(CC(=O)NCCCCCC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1.

What is the InChIKey of 2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide?

The InChIKey is USOCXSFXXUUQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N9O9/c1-2-32(58)25-30-24-29(15-17-37(30)66-34-11-6-3-7-12-34)43-42-44(49)51-28-52-45(42)57(54-43)31-19-22-55(23-20-31)26-40(61)50-21-8-4-5-10-33(59)27-65-38-14-9-13-35-41(38)48(64)56(47(35)63)36-16-18-39(60)53-46(36)62/h2-3,6-7,9,11-15,17,24,28,31,36H,1,4-5,8,10,16,18-23,25-27H2,(H,50,61)(H2,49,51,52)(H,53,60,62).

What are the key properties of 2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide?

2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide has a molecular weight of 895.97 g/mol, XLogP of 4.53, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-amino-3-[3-(2-oxobut-3-enyl)-4-phenoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide is sourced from PubChem (CID 157494532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).