2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide

C43H50ClN11O5S — CID 170033440

About 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide

2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide (PubChem CID 170033440) has the molecular formula C43H50ClN11O5S and a molecular weight of 868.46 g/mol. Its IUPAC name is 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide
• PubChem CID: 170033440
• Molecular Formula: C43H50ClN11O5S
• Molecular Weight: 868.46 g/mol
• Exact Mass: 867.34
• IUPAC Name: 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide
• SMILES: COc1cc(N2CCC(N3CCN(CC(=O)Nc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)SC)n1
• InChI: InChI=1S/C43H50ClN11O5S/c1-51(61-3)35-7-5-4-6-33(35)47-40-32(44)24-45-43(50-40)48-34-11-9-30(23-37(34)60-2)53-16-14-29(15-17-53)54-20-18-52(19-21-54)26-39(57)46-28-8-10-31-27(22-28)25-55(42(31)59)36-12-13-38(56)49-41(36)58/h4-11,22-24,29,36H,12-21,25-26H2,1-3H3,(H,46,57)(H,49,56,58)(H2,45,47,48,50)
• InChIKey: NKEMBQZOXVNILL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 167.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.46
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide?

The IUPAC name of 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide (CID 170033440) is 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide.

What is the SMILES notation for 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide?

The canonical SMILES for 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide is COc1cc(N2CCC(N3CCN(CC(=O)Nc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)SC)n1.

What is the InChIKey of 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide?

The InChIKey is NKEMBQZOXVNILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50ClN11O5S/c1-51(61-3)35-7-5-4-6-33(35)47-40-32(44)24-45-43(50-40)48-34-11-9-30(23-37(34)60-2)53-16-14-29(15-17-53)54-20-18-52(19-21-54)26-39(57)46-28-8-10-31-27(22-28)25-55(42(31)59)36-12-13-38(56)49-41(36)58/h4-11,22-24,29,36H,12-21,25-26H2,1-3H3,(H,46,57)(H,49,56,58)(H2,45,47,48,50).

What are the key properties of 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide?

2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide has a molecular weight of 868.46 g/mol, XLogP of 5.33, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide is sourced from PubChem (CID 170033440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).