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

C46H58ClN10O4P — CID 171094113

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

3-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide (PubChem CID 171094113) has the molecular formula C46H58ClN10O4P and a molecular weight of 881.46 g/mol. Its IUPAC name is 3-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide
• PubChem CID: 171094113
• Molecular Formula: C46H58ClN10O4P
• Molecular Weight: 881.46 g/mol
• Exact Mass: 880.41
• IUPAC Name: 3-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide
• SMILES: COc1cc(N2CCN(C3CCN(CC4CCN(c5cccc(C(=O)NC6CCC(=O)NC6=O)c5)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1
• InChI: InChI=1S/C46H58ClN10O4P/c1-61-40-28-35(11-12-37(40)51-46-48-29-36(47)43(53-46)49-38-9-4-5-10-41(38)62(2)3)57-25-23-56(24-26-57)33-17-19-54(20-18-33)30-31-15-21-55(22-16-31)34-8-6-7-32(27-34)44(59)50-39-13-14-42(58)52-45(39)60/h4-12,27-29,31,33,39H,13-26,30H2,1-3H3,(H,50,59)(H,52,58,60)(H2,48,49,51,53)
• InChIKey: NWJJBKAHYKAOTC-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 147.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.46
LogP ≤ 5	6.03
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 3-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide?

The IUPAC name of 3-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide (CID 171094113) is 3-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide.

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

The canonical SMILES for 3-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide is COc1cc(N2CCN(C3CCN(CC4CCN(c5cccc(C(=O)NC6CCC(=O)NC6=O)c5)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1.

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

The InChIKey is NWJJBKAHYKAOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58ClN10O4P/c1-61-40-28-35(11-12-37(40)51-46-48-29-36(47)43(53-46)49-38-9-4-5-10-41(38)62(2)3)57-25-23-56(24-26-57)33-17-19-54(20-18-33)30-31-15-21-55(22-16-31)34-8-6-7-32(27-34)44(59)50-39-13-14-42(58)52-45(39)60/h4-12,27-29,31,33,39H,13-26,30H2,1-3H3,(H,50,59)(H,52,58,60)(H2,48,49,51,53).

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

3-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide has a molecular weight of 881.46 g/mol, XLogP of 6.03, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide is sourced from PubChem (CID 171094113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).