3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H51N9O5 — CID 178026102

About 3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 178026102) has the molecular formula C44H51N9O5 and a molecular weight of 785.95 g/mol. Its IUPAC name is 3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 178026102
• Molecular Formula: C44H51N9O5
• Molecular Weight: 785.95 g/mol
• Exact Mass: 785.40
• IUPAC Name: 3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [H]/N=C(\C)c1nc(NC2CCN(c3ccc(CN4CCC(O)(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)ncc1NCc1ccc(OC)cc1
• InChI: InChI=1S/C44H51N9O5/c1-28(45)40-37(46-24-29-5-10-35(58-2)11-6-29)25-47-43(50-40)48-33-15-19-52(20-16-33)34-8-3-30(4-9-34)26-51-21-17-44(57,18-22-51)32-7-12-36-31(23-32)27-53(42(36)56)38-13-14-39(54)49-41(38)55/h3-12,23,25,33,38,45-46,57H,13-22,24,26-27H2,1-2H3,(H,47,48,50)(H,49,54,55)/b45-28+
• InChIKey: SZFAGHSULNQTJN-DYNJLWMLSA-N
• XLogP: 4.81
• TPSA: 176.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.95
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 178026102) is 3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [H]/N=C(\C)c1nc(NC2CCN(c3ccc(CN4CCC(O)(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)ncc1NCc1ccc(OC)cc1.

What is the InChIKey of 3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SZFAGHSULNQTJN-DYNJLWMLSA-N. The full InChI is InChI=1S/C44H51N9O5/c1-28(45)40-37(46-24-29-5-10-35(58-2)11-6-29)25-47-43(50-40)48-33-15-19-52(20-16-33)34-8-3-30(4-9-34)26-51-21-17-44(57,18-22-51)32-7-12-36-31(23-32)27-53(42(36)56)38-13-14-39(54)49-41(38)55/h3-12,23,25,33,38,45-46,57H,13-22,24,26-27H2,1-2H3,(H,47,48,50)(H,49,54,55)/b45-28+.

What are the key properties of 3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 785.95 g/mol, XLogP of 4.81, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 178026102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).