4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C43H50ClN8O7PS — CID 153351421

About 4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 153351421) has the molecular formula C43H50ClN8O7PS and a molecular weight of 889.42 g/mol. Its IUPAC name is 4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 153351421
• Molecular Formula: C43H50ClN8O7PS
• Molecular Weight: 889.42 g/mol
• Exact Mass: 888.29
• IUPAC Name: 4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(NCCCOCCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C43H50ClN8O7PS/c1-58-34-25-28(13-14-31(34)48-43-46-26-30(44)39(50-43)47-32-10-4-5-11-35(32)60(2,3)57)51-20-17-27(18-21-51)45-19-7-22-59-23-8-24-61-36-12-6-9-29-38(36)42(56)52(41(29)55)33-15-16-37(53)49-40(33)54/h4-6,9-14,25-27,33,45H,7-8,15-24H2,1-3H3,(H,49,53,54)(H2,46,47,48,50)
• InChIKey: GFGKISOKACRIQI-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 184.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.42
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 153351421) is 4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(NCCCOCCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is GFGKISOKACRIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50ClN8O7PS/c1-58-34-25-28(13-14-31(34)48-43-46-26-30(44)39(50-43)47-32-10-4-5-11-35(32)60(2,3)57)51-20-17-27(18-21-51)45-19-7-22-59-23-8-24-61-36-12-6-9-29-38(36)42(56)52(41(29)55)33-15-16-37(53)49-40(33)54/h4-6,9-14,25-27,33,45H,7-8,15-24H2,1-3H3,(H,49,53,54)(H2,46,47,48,50).

What are the key properties of 4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 889.42 g/mol, XLogP of 6.42, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 153351421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).