4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H56ClN8O7PS — CID 153351436

About 4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 153351436) has the molecular formula C47H56ClN8O7PS and a molecular weight of 943.51 g/mol. Its IUPAC name is 4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 153351436
• Molecular Formula: C47H56ClN8O7PS
• Molecular Weight: 943.51 g/mol
• Exact Mass: 942.34
• IUPAC Name: 4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCN(C(=O)CCCCCCCCCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C47H56ClN8O7PS/c1-63-37-29-31(20-21-34(37)51-47-49-30-33(48)43(53-47)50-35-16-11-12-17-38(35)64(2,3)62)54-24-26-55(27-25-54)41(58)19-10-8-6-4-5-7-9-13-28-65-39-18-14-15-32-42(39)46(61)56(45(32)60)36-22-23-40(57)52-44(36)59/h11-12,14-18,20-21,29-30,36H,4-10,13,19,22-28H2,1-3H3,(H,52,57,59)(H2,49,50,51,53)
• InChIKey: PJAQJHWEVYBRAL-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 183.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.51
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 153351436) is 4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCN(C(=O)CCCCCCCCCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PJAQJHWEVYBRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56ClN8O7PS/c1-63-37-29-31(20-21-34(37)51-47-49-30-33(48)43(53-47)50-35-16-11-12-17-38(35)64(2,3)62)54-24-26-55(27-25-54)41(58)19-10-8-6-4-5-7-9-13-28-65-39-18-14-15-32-42(39)46(61)56(45(32)60)36-22-23-40(57)52-44(36)59/h11-12,14-18,20-21,29-30,36H,4-10,13,19,22-28H2,1-3H3,(H,52,57,59)(H2,49,50,51,53).

What are the key properties of 4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 943.51 g/mol, XLogP of 8.23, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 153351436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).