3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide

C44H45ClN12O5 — CID 176901554

About 3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide

3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide (PubChem CID 176901554) has the molecular formula C44H45ClN12O5 and a molecular weight of 857.38 g/mol. Its IUPAC name is 3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide
• PubChem CID: 176901554
• Molecular Formula: C44H45ClN12O5
• Molecular Weight: 857.38 g/mol
• Exact Mass: 856.33
• IUPAC Name: 3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(c6ccc(Nc7ncnc8c7ncn8C7CC(NC(=O)c8ncccc8Cl)C7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H45ClN12O5/c45-34-2-1-13-46-37(34)42(60)51-28-20-31(21-28)56-25-49-38-39(47-24-48-40(38)56)50-27-3-5-29(6-4-27)55-18-16-53(17-19-55)23-26-11-14-54(15-12-26)30-7-8-32-33(22-30)44(62)57(43(32)61)35-9-10-36(58)52-41(35)59/h1-8,13,22,24-26,28,31,35H,9-12,14-21,23H2,(H,51,60)(H,47,48,50)(H,52,58,59)
• InChIKey: YFRNHDLSKPBFRS-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 190.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.38
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide?

The IUPAC name of 3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide (CID 176901554) is 3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide?

The canonical SMILES for 3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide is O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(c6ccc(Nc7ncnc8c7ncn8C7CC(NC(=O)c8ncccc8Cl)C7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide?

The InChIKey is YFRNHDLSKPBFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClN12O5/c45-34-2-1-13-46-37(34)42(60)51-28-20-31(21-28)56-25-49-38-39(47-24-48-40(38)56)50-27-3-5-29(6-4-27)55-18-16-53(17-19-55)23-26-11-14-54(15-12-26)30-7-8-32-33(22-30)44(62)57(43(32)61)35-9-10-36(58)52-41(35)59/h1-8,13,22,24-26,28,31,35H,9-12,14-21,23H2,(H,51,60)(H,47,48,50)(H,52,58,59).

What are the key properties of 3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide?

3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide has a molecular weight of 857.38 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-[6-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide is sourced from PubChem (CID 176901554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).