3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H51ClN8O6 — CID 172591999

About 3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172591999) has the molecular formula C47H51ClN8O6 and a molecular weight of 859.43 g/mol. Its IUPAC name is 3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 172591999
• Molecular Formula: C47H51ClN8O6
• Molecular Weight: 859.43 g/mol
• Exact Mass: 858.36
• IUPAC Name: 3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC4CCN(C(=O)CN5CCN(C(=O)C6CCCC(Nc7ncc(Cl)c(-c8cccc(-c9ccccc9)c8)n7)C6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H51ClN8O6/c48-39-27-49-47(52-43(39)32-9-4-8-31(24-32)30-6-2-1-3-7-30)50-35-11-5-10-33(25-35)45(60)55-22-20-53(21-23-55)29-42(58)54-18-16-36(17-19-54)62-37-12-13-38-34(26-37)28-56(46(38)61)40-14-15-41(57)51-44(40)59/h1-4,6-9,12-13,24,26-27,33,35-36,40H,5,10-11,14-23,25,28-29H2,(H,49,50,52)(H,51,57,59)
• InChIKey: DUGZPGLZVPBOCO-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 157.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.43
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172591999) is 3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CCN(C(=O)CN5CCN(C(=O)C6CCCC(Nc7ncc(Cl)c(-c8cccc(-c9ccccc9)c8)n7)C6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DUGZPGLZVPBOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51ClN8O6/c48-39-27-49-47(52-43(39)32-9-4-8-31(24-32)30-6-2-1-3-7-30)50-35-11-5-10-33(25-35)45(60)55-22-20-53(21-23-55)29-42(58)54-18-16-36(17-19-54)62-37-12-13-38-34(26-37)28-56(46(38)61)40-14-15-41(57)51-44(40)59/h1-4,6-9,12-13,24,26-27,33,35-36,40H,5,10-11,14-23,25,28-29H2,(H,49,50,52)(H,51,57,59).

What are the key properties of 3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 859.43 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172591999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).