N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide

C47H58ClN8O12PS — CID 175216226

About N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide

N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide (PubChem CID 175216226) has the molecular formula C47H58ClN8O12PS and a molecular weight of 1025.52 g/mol. Its IUPAC name is N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
• PubChem CID: 175216226
• Molecular Formula: C47H58ClN8O12PS
• Molecular Weight: 1025.52 g/mol
• Exact Mass: 1024.33
• IUPAC Name: N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
• SMILES: COc1cc(N2CCC(NC(=O)COCCOCCOCCOCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1
• InChI: InChI=1S/C47H58ClN8O12PS/c1-62-39-27-32(11-12-36(39)52-47-49-28-35(48)44(54-47)51-37-8-4-5-9-40(37)69(61,63-2)64-3)55-17-15-31(16-18-55)50-43(58)30-68-24-23-66-20-19-65-21-22-67-25-26-70-41-10-6-7-33-34(41)29-56(46(33)60)38-13-14-42(57)53-45(38)59/h4-12,27-28,31,38H,13-26,29-30H2,1-3H3,(H,50,58)(H,53,57,59)(H2,49,51,52,54)
• InChIKey: BSKZPQRJZASHCL-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 230.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.52
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

The IUPAC name of N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide (CID 175216226) is N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide.

What is the SMILES notation for N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

The canonical SMILES for N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide is COc1cc(N2CCC(NC(=O)COCCOCCOCCOCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1.

What is the InChIKey of N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

The InChIKey is BSKZPQRJZASHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58ClN8O12PS/c1-62-39-27-32(11-12-36(39)52-47-49-28-35(48)44(54-47)51-37-8-4-5-9-40(37)69(61,63-2)64-3)55-17-15-31(16-18-55)50-43(58)30-68-24-23-66-20-19-65-21-22-67-25-26-70-41-10-6-7-33-34(41)29-56(46(33)60)38-13-14-42(57)53-45(38)59/h4-12,27-28,31,38H,13-26,29-30H2,1-3H3,(H,50,58)(H,53,57,59)(H2,49,51,52,54).

What are the key properties of N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide has a molecular weight of 1025.52 g/mol, XLogP of 5.44, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 175216226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).