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

C48H52N12O7 — CID 176901545

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

N-[3-[6-[[3-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide (PubChem CID 176901545) has the molecular formula C48H52N12O7 and a molecular weight of 909.02 g/mol. Its IUPAC name is N-[3-[6-[[3-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[[3-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
• PubChem CID: 176901545
• Molecular Formula: C48H52N12O7
• Molecular Weight: 909.02 g/mol
• Exact Mass: 908.41
• IUPAC Name: N-[3-[6-[[3-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cccc(C(=O)NC2CC(n3cnc4c(NCc5cccc(N6CCN(CC7CCN(C(=O)COc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)c5)ncnc43)C2)n1
• InChI: InChI=1S/C48H52N12O7/c1-29-5-2-9-36(53-29)45(63)54-32-22-34(23-32)59-28-52-42-43(50-27-51-44(42)59)49-24-31-6-3-7-33(21-31)57-19-17-56(18-20-57)25-30-13-15-58(16-14-30)40(62)26-67-38-10-4-8-35-41(38)48(66)60(47(35)65)37-11-12-39(61)55-46(37)64/h2-10,21,27-28,30,32,34,37H,11-20,22-26H2,1H3,(H,54,63)(H,49,50,51)(H,55,61,64)
• InChIKey: OVJDOCVWMALYAO-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 217.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.02
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[6-[[3-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide (CID 176901545) is N-[3-[6-[[3-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide.

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

The canonical SMILES for N-[3-[6-[[3-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NC2CC(n3cnc4c(NCc5cccc(N6CCN(CC7CCN(C(=O)COc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)c5)ncnc43)C2)n1.

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

The InChIKey is OVJDOCVWMALYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N12O7/c1-29-5-2-9-36(53-29)45(63)54-32-22-34(23-32)59-28-52-42-43(50-27-51-44(42)59)49-24-31-6-3-7-33(21-31)57-19-17-56(18-20-57)25-30-13-15-58(16-14-30)40(62)26-67-38-10-4-8-35-41(38)48(66)60(47(35)65)37-11-12-39(61)55-46(37)64/h2-10,21,27-28,30,32,34,37H,11-20,22-26H2,1H3,(H,54,63)(H,49,50,51)(H,55,61,64).

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

N-[3-[6-[[3-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide has a molecular weight of 909.02 g/mol, XLogP of 3.12, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[[3-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 176901545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).