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

C46H53ClN9O8P — CID 155400513

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

4-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155400513) has the molecular formula C46H53ClN9O8P and a molecular weight of 926.41 g/mol. Its IUPAC name is 4-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155400513
• Molecular Formula: C46H53ClN9O8P
• Molecular Weight: 926.41 g/mol
• Exact Mass: 925.34
• IUPAC Name: 4-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C46H53ClN9O8P/c1-63-37-27-30(14-15-33(37)50-46-48-28-32(47)42(52-46)49-34-10-4-5-12-38(34)65(2,3)62)53-20-18-29(19-21-53)54-22-24-55(25-23-54)40(58)13-6-7-26-64-36-11-8-9-31-41(36)45(61)56(44(31)60)35-16-17-39(57)51-43(35)59/h4-5,8-12,14-15,27-29,35H,6-7,13,16-26H2,1-3H3,(H,51,57,59)(H2,48,49,50,52)
• InChIKey: GBIJRSIZOFBFPP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 195.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.41
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
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-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155400513) is 4-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(N3CCN(C(=O)CCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

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

The InChIKey is GBIJRSIZOFBFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClN9O8P/c1-63-37-27-30(14-15-33(37)50-46-48-28-32(47)42(52-46)49-34-10-4-5-12-38(34)65(2,3)62)53-20-18-29(19-21-53)54-22-24-55(25-23-54)40(58)13-6-7-26-64-36-11-8-9-31-41(36)45(61)56(44(31)60)35-16-17-39(57)51-43(35)59/h4-5,8-12,14-15,27-29,35H,6-7,13,16-26H2,1-3H3,(H,51,57,59)(H2,48,49,50,52).

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

4-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 926.41 g/mol, XLogP of 5.64, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155400513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).