N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide

C51H60BrF2N10O5P — CID 166947508

About N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide

N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 166947508) has the molecular formula C51H60BrF2N10O5P and a molecular weight of 1041.98 g/mol. Its IUPAC name is N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 166947508
• Molecular Formula: C51H60BrF2N10O5P
• Molecular Weight: 1041.98 g/mol
• Exact Mass: 1040.36
• IUPAC Name: N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNC(=O)C23CCC(Nc4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)(CC2)C3)CC1
• InChI: InChI=1S/C51H60BrF2N10O5P/c1-6-30-23-40(60-49-57-27-35(52)46(62-49)59-39-11-10-38-33(8-7-29(2)58-38)45(39)70(4,5)68)42(69-3)26-41(30)64-21-13-31(14-22-64)55-19-20-56-48(67)50-15-17-51(28-50,18-16-50)63-32-24-36(53)44(37(54)25-32)34-9-12-43(65)61-47(34)66/h7-8,10-11,23-27,31,34,55,63H,6,9,12-22,28H2,1-5H3,(H,56,67)(H,61,65,66)(H2,57,59,60,62)
• InChIKey: DVPHOBYBRKZCEW-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 191.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1041.98
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	6
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 N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide (CID 166947508) is N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNC(=O)C23CCC(Nc4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)(CC2)C3)CC1.

What is the InChIKey of N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is DVPHOBYBRKZCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60BrF2N10O5P/c1-6-30-23-40(60-49-57-27-35(52)46(62-49)59-39-11-10-38-33(8-7-29(2)58-38)45(39)70(4,5)68)42(69-3)26-41(30)64-21-13-31(14-22-64)55-19-20-56-48(67)50-15-17-51(28-50,18-16-50)63-32-24-36(53)44(37(54)25-32)34-9-12-43(65)61-47(34)66/h7-8,10-11,23-27,31,34,55,63H,6,9,12-22,28H2,1-5H3,(H,56,67)(H,61,65,66)(H2,57,59,60,62).

What are the key properties of N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide?

N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 1041.98 g/mol, XLogP of 8.69, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 166947508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).