3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H49ClN7O5P — CID 167700551

About 3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167700551) has the molecular formula C42H49ClN7O5P and a molecular weight of 798.33 g/mol. Its IUPAC name is 3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167700551
• Molecular Formula: C42H49ClN7O5P
• Molecular Weight: 798.33 g/mol
• Exact Mass: 797.32
• IUPAC Name: 3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(NCCCNc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C42H49ClN7O5P/c1-55-37-24-32(11-9-27(37)23-39-46-25-34(43)35(47-39)22-28-7-4-5-8-38(28)56(2,3)54)49-19-15-30(16-20-49)44-17-6-18-45-31-10-12-33-29(21-31)26-50(42(33)53)36-13-14-40(51)48-41(36)52/h4-5,7-12,21,24-25,30,36,44-45H,6,13-20,22-23,26H2,1-3H3,(H,48,51,52)
• InChIKey: YHXUJTYKBZLBAP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 145.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.33
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167700551) is 3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(NCCCNc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YHXUJTYKBZLBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49ClN7O5P/c1-55-37-24-32(11-9-27(37)23-39-46-25-34(43)35(47-39)22-28-7-4-5-8-38(28)56(2,3)54)49-19-15-30(16-20-49)44-17-6-18-45-31-10-12-33-29(21-31)26-50(42(33)53)36-13-14-40(51)48-41(36)52/h4-5,7-12,21,24-25,30,36,44-45H,6,13-20,22-23,26H2,1-3H3,(H,48,51,52).

What are the key properties of 3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 798.33 g/mol, XLogP of 5.39, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167700551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).