4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide

C45H59N11O6S — CID 146396618

About 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide

4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide (PubChem CID 146396618) has the molecular formula C45H59N11O6S and a molecular weight of 882.10 g/mol. Its IUPAC name is 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide
• PubChem CID: 146396618
• Molecular Formula: C45H59N11O6S
• Molecular Weight: 882.10 g/mol
• Exact Mass: 881.44
• IUPAC Name: 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide
• SMILES: CC(C)c1cnn2c(NCc3ccc(NC(=O)N4CCN(CCCCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)cc(NC3CCN(S(C)(=O)=O)CC3)nc12
• InChI: InChI=1S/C45H59N11O6S/c1-30(2)36-28-47-56-40(26-39(50-42(36)56)48-34-17-20-54(21-18-34)63(3,61)62)46-27-31-11-13-33(14-12-31)49-45(60)53-24-22-52(23-25-53)19-6-4-5-8-32-9-7-10-35-37(32)29-55(44(35)59)38-15-16-41(57)51-43(38)58/h7,9-14,26,28,30,34,38,46H,4-6,8,15-25,27,29H2,1-3H3,(H,48,50)(H,49,60)(H,51,57,58)
• InChIKey: VCEYENSETQPVIW-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 193.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.10
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide (CID 146396618) is 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide is CC(C)c1cnn2c(NCc3ccc(NC(=O)N4CCN(CCCCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)cc(NC3CCN(S(C)(=O)=O)CC3)nc12.

What is the InChIKey of 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide?

The InChIKey is VCEYENSETQPVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N11O6S/c1-30(2)36-28-47-56-40(26-39(50-42(36)56)48-34-17-20-54(21-18-34)63(3,61)62)46-27-31-11-13-33(14-12-31)49-45(60)53-24-22-52(23-25-53)19-6-4-5-8-32-9-7-10-35-37(32)29-55(44(35)59)38-15-16-41(57)51-43(38)58/h7,9-14,26,28,30,34,38,46H,4-6,8,15-25,27,29H2,1-3H3,(H,48,50)(H,49,60)(H,51,57,58).

What are the key properties of 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide?

4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide has a molecular weight of 882.10 g/mol, XLogP of 4.62, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 146396618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).