4-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide

C47H59ClN9O5P — CID 171094169

About 4-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide

4-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide (PubChem CID 171094169) has the molecular formula C47H59ClN9O5P and a molecular weight of 896.47 g/mol. Its IUPAC name is 4-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide
• PubChem CID: 171094169
• Molecular Formula: C47H59ClN9O5P
• Molecular Weight: 896.47 g/mol
• Exact Mass: 895.41
• IUPAC Name: 4-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide
• SMILES: COc1cc(C2CCN(C3CCN(CC4CCN(c5ccc(C(=O)NC6CCC(=O)NC6=O)cc5)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C47H59ClN9O5P/c1-62-41-28-34(10-13-38(41)52-47-49-29-37(48)44(54-47)50-39-6-4-5-7-42(39)63(2,3)61)32-18-26-57(27-19-32)36-20-22-55(23-21-36)30-31-16-24-56(25-17-31)35-11-8-33(9-12-35)45(59)51-40-14-15-43(58)53-46(40)60/h4-13,28-29,31-32,36,40H,14-27,30H2,1-3H3,(H,51,59)(H,53,58,60)(H2,49,50,52,54)
• InChIKey: WCKIQKWUMIOUEI-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 161.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.47
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide?

The IUPAC name of 4-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide (CID 171094169) is 4-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide.

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

The canonical SMILES for 4-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide is COc1cc(C2CCN(C3CCN(CC4CCN(c5ccc(C(=O)NC6CCC(=O)NC6=O)cc5)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

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

The InChIKey is WCKIQKWUMIOUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59ClN9O5P/c1-62-41-28-34(10-13-38(41)52-47-49-29-37(48)44(54-47)50-39-6-4-5-7-42(39)63(2,3)61)32-18-26-57(27-19-32)36-20-22-55(23-21-36)30-31-16-24-56(25-17-31)35-11-8-33(9-12-35)45(59)51-40-14-15-43(58)53-46(40)60/h4-13,28-29,31-32,36,40H,14-27,30H2,1-3H3,(H,51,59)(H,53,58,60)(H2,49,50,52,54).

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

4-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide has a molecular weight of 896.47 g/mol, XLogP of 6.97, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide is sourced from PubChem (CID 171094169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).