N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide

C44H44N10O8 — CID 176901458

About N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide

N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide (PubChem CID 176901458) has the molecular formula C44H44N10O8 and a molecular weight of 840.90 g/mol. Its IUPAC name is N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
• PubChem CID: 176901458
• Molecular Formula: C44H44N10O8
• Molecular Weight: 840.90 g/mol
• Exact Mass: 840.33
• IUPAC Name: N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cccc(C(=O)NC2CC(n3cnc4c(NCc5cccc(OCC6CCN(C(=O)COc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)c5)ncnc43)C2)n1
• InChI: InChI=1S/C44H44N10O8/c1-25-4-2-7-34(49-25)41(57)50-28-17-29(18-28)53-24-48-38-39(46-23-47-40(38)53)45-20-27-5-3-6-30(16-27)61-21-26-12-14-52(15-13-26)37(56)22-62-31-8-9-32-33(19-31)44(60)54(43(32)59)35-10-11-36(55)51-42(35)58/h2-9,16,19,23-24,26,28-29,35H,10-15,17-18,20-22H2,1H3,(H,50,57)(H,45,46,47)(H,51,55,58)
• InChIKey: PUMBXGBGSVCTLV-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 219.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.90
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide (CID 176901458) is N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NC2CC(n3cnc4c(NCc5cccc(OCC6CCN(C(=O)COc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)c5)ncnc43)C2)n1.

What is the InChIKey of N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide?

The InChIKey is PUMBXGBGSVCTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N10O8/c1-25-4-2-7-34(49-25)41(57)50-28-17-29(18-28)53-24-48-38-39(46-23-47-40(38)53)45-20-27-5-3-6-30(16-27)61-21-26-12-14-52(15-13-26)37(56)22-62-31-8-9-32-33(19-31)44(60)54(43(32)59)35-10-11-36(55)51-42(35)58/h2-9,16,19,23-24,26,28-29,35H,10-15,17-18,20-22H2,1H3,(H,50,57)(H,45,46,47)(H,51,55,58).

What are the key properties of N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide?

N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide has a molecular weight of 840.90 g/mol, XLogP of 3.37, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 176901458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).