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

C42H42N10O6 — CID 176901490

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

N-[3-[6-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide (PubChem CID 176901490) has the molecular formula C42H42N10O6 and a molecular weight of 782.86 g/mol. Its IUPAC name is N-[3-[6-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
• PubChem CID: 176901490
• Molecular Formula: C42H42N10O6
• Molecular Weight: 782.86 g/mol
• Exact Mass: 782.33
• IUPAC Name: N-[3-[6-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cccc(C(=O)NC2CC(n3cnc4c(NCc5ccc(OCC6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)cc5)ncnc43)C2)n1
• InChI: InChI=1S/C42H42N10O6/c1-24-4-2-6-31(47-24)39(54)48-27-18-28(19-27)51-23-46-36-37(44-22-45-38(36)51)43-20-25-8-10-29(11-9-25)58-21-26-14-16-50(17-15-26)32-7-3-5-30-35(32)42(57)52(41(30)56)33-12-13-34(53)49-40(33)55/h2-11,22-23,26-28,33H,12-21H2,1H3,(H,48,54)(H,43,44,45)(H,49,53,55)
• InChIKey: OIERDFFBPNMNMF-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 193.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.86
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[6-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide (CID 176901490) is N-[3-[6-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide.

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

The canonical SMILES for N-[3-[6-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NC2CC(n3cnc4c(NCc5ccc(OCC6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)cc5)ncnc43)C2)n1.

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

The InChIKey is OIERDFFBPNMNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N10O6/c1-24-4-2-6-31(47-24)39(54)48-27-18-28(19-27)51-23-46-36-37(44-22-45-38(36)51)43-20-25-8-10-29(11-9-25)58-21-26-14-16-50(17-15-26)32-7-3-5-30-35(32)42(57)52(41(30)56)33-12-13-34(53)49-40(33)55/h2-11,22-23,26-28,33H,12-21H2,1H3,(H,48,54)(H,43,44,45)(H,49,53,55).

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

N-[3-[6-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide has a molecular weight of 782.86 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 176901490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).