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

C44H50ClN10O7P — CID 138751527

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

4-[[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 138751527) has the molecular formula C44H50ClN10O7P and a molecular weight of 897.37 g/mol. Its IUPAC name is 4-[[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 138751527
• Molecular Formula: C44H50ClN10O7P
• Molecular Weight: 897.37 g/mol
• Exact Mass: 896.33
• IUPAC Name: 4-[[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C44H50ClN10O7P/c1-51-37(56)15-14-34(42(51)59)55-41(58)29-8-7-10-33(39(29)43(55)60)46-26-38(57)54-22-20-53(21-23-54)27-16-18-52(19-17-27)28-12-13-31(35(24-28)62-2)49-44-47-25-30(45)40(50-44)48-32-9-5-6-11-36(32)63(3,4)61/h5-13,24-25,27,34,46H,14-23,26H2,1-4H3,(H2,47,48,49,50)
• InChIKey: LKCAKZBESAMWSE-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 189.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.37
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 138751527) is 4-[[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(N3CCN(C(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

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

The InChIKey is LKCAKZBESAMWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClN10O7P/c1-51-37(56)15-14-34(42(51)59)55-41(58)29-8-7-10-33(39(29)43(55)60)46-26-38(57)54-22-20-53(21-23-54)27-16-18-52(19-17-27)28-12-13-31(35(24-28)62-2)49-44-47-25-30(45)40(50-44)48-32-9-5-6-11-36(32)63(3,4)61/h5-13,24-25,27,34,46H,14-23,26H2,1-4H3,(H2,47,48,49,50).

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

4-[[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 897.37 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 138751527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).