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

C44H49ClN9O9PS — CID 175215150

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

4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175215150) has the molecular formula C44H49ClN9O9PS and a molecular weight of 946.42 g/mol. Its IUPAC name is 4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175215150
• Molecular Formula: C44H49ClN9O9PS
• Molecular Weight: 946.42 g/mol
• Exact Mass: 945.28
• IUPAC Name: 4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CCSc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1
• InChI: InChI=1S/C44H49ClN9O9PS/c1-61-34-25-28(11-12-31(34)48-44-46-26-30(45)40(50-44)47-32-8-4-5-9-35(32)64(60,62-2)63-3)51-18-15-27(16-19-51)52-20-22-53(23-21-52)38(56)17-24-65-36-10-6-7-29-39(36)43(59)54(42(29)58)33-13-14-37(55)49-41(33)57/h4-12,25-27,33H,13-24H2,1-3H3,(H,49,55,57)(H2,46,47,48,50)
• InChIKey: HYZHONWCBNSWOZ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 204.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.42
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-[3-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175215150) is 4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(N3CCN(C(=O)CCSc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1.

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

The InChIKey is HYZHONWCBNSWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49ClN9O9PS/c1-61-34-25-28(11-12-31(34)48-44-46-26-30(45)40(50-44)47-32-8-4-5-9-35(32)64(60,62-2)63-3)51-18-15-27(16-19-51)52-20-22-53(23-21-52)38(56)17-24-65-36-10-6-7-29-39(36)43(59)54(42(29)58)33-13-14-37(55)49-41(33)57/h4-12,25-27,33H,13-24H2,1-3H3,(H,49,55,57)(H2,46,47,48,50).

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

4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 946.42 g/mol, XLogP of 5.43, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175215150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).