3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H53ClN8O5 — CID 172591216

About 3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172591216) has the molecular formula C47H53ClN8O5 and a molecular weight of 845.45 g/mol. Its IUPAC name is 3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 172591216
• Molecular Formula: C47H53ClN8O5
• Molecular Weight: 845.45 g/mol
• Exact Mass: 844.38
• IUPAC Name: 3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(C(=O)CN5CCC(C(=O)N6CCC(Nc7ncc(Cl)c(-c8cccc(C9=CCCC=C9)c8)n7)CC6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H53ClN8O5/c48-39-27-49-47(52-43(39)35-8-4-7-33(25-35)30-5-2-1-3-6-30)50-37-17-23-55(24-18-37)45(60)32-13-19-53(20-14-32)29-42(58)54-21-15-31(16-22-54)34-9-10-38-36(26-34)28-56(46(38)61)40-11-12-41(57)51-44(40)59/h2,4-10,25-27,31-32,37,40H,1,3,11-24,28-29H2,(H,49,50,52)(H,51,57,59)
• InChIKey: VTZFPWHNAINSCL-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 148.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.45
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172591216) is 3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(C(=O)CN5CCC(C(=O)N6CCC(Nc7ncc(Cl)c(-c8cccc(C9=CCCC=C9)c8)n7)CC6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VTZFPWHNAINSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53ClN8O5/c48-39-27-49-47(52-43(39)35-8-4-7-33(25-35)30-5-2-1-3-6-30)50-37-17-23-55(24-18-37)45(60)32-13-19-53(20-14-32)29-42(58)54-21-15-31(16-22-54)34-9-10-38-36(26-34)28-56(46(38)61)40-11-12-41(57)51-44(40)59/h2,4-10,25-27,31-32,37,40H,1,3,11-24,28-29H2,(H,49,50,52)(H,51,57,59).

What are the key properties of 3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 845.45 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172591216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).