[[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium

C46H53N10O5+ — CID 167479835

About [[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium

[[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium (PubChem CID 167479835) has the molecular formula C46H53N10O5+ and a molecular weight of 826.00 g/mol. Its IUPAC name is [[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium.

Molecular Properties

• Compound Name: [[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
• PubChem CID: 167479835
• Molecular Formula: C46H53N10O5+
• Molecular Weight: 826.00 g/mol
• Exact Mass: 825.42
• IUPAC Name: [[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
• SMILES: Nc1ncnc(NC2CCCN(C(=O)N3CCC(C4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C2)c1C(=[NH2+])c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C46H52N10O5/c47-41(31-8-11-36(12-9-31)61-35-6-2-1-3-7-35)40-42(48)49-28-50-43(40)51-33-5-4-20-55(27-33)46(60)54-23-18-30(19-24-54)29-16-21-53(22-17-29)34-10-13-37-32(25-34)26-56(45(37)59)38-14-15-39(57)52-44(38)58/h1-3,6-13,25,28-30,33,38,47H,4-5,14-24,26-27H2,(H,52,57,58)(H3,48,49,50,51)/p+1
• InChIKey: FHNHXXYWVFOBSF-UHFFFAOYSA-O
• XLogP: 3.83
• TPSA: 191.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	826.00
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium?

The IUPAC name of [[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium (CID 167479835) is [[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium.

What is the SMILES notation for [[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium?

The canonical SMILES for [[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium is Nc1ncnc(NC2CCCN(C(=O)N3CCC(C4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C2)c1C(=[NH2+])c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of [[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium?

The InChIKey is FHNHXXYWVFOBSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H52N10O5/c47-41(31-8-11-36(12-9-31)61-35-6-2-1-3-7-35)40-42(48)49-28-50-43(40)51-33-5-4-20-55(27-33)46(60)54-23-18-30(19-24-54)29-16-21-53(22-17-29)34-10-13-37-32(25-34)26-56(45(37)59)38-14-15-39(57)52-44(38)58/h1-3,6-13,25,28-30,33,38,47H,4-5,14-24,26-27H2,(H,52,57,58)(H3,48,49,50,51)/p+1.

What are the key properties of [[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium?

[[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium has a molecular weight of 826.00 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium is sourced from PubChem (CID 167479835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).