(3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide

C48H56BrF2N10O5P — CID 166947497

About (3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide

(3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide (PubChem CID 166947497) has the molecular formula C48H56BrF2N10O5P and a molecular weight of 1001.91 g/mol. Its IUPAC name is (3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide
• PubChem CID: 166947497
• Molecular Formula: C48H56BrF2N10O5P
• Molecular Weight: 1001.91 g/mol
• Exact Mass: 1000.33
• IUPAC Name: (3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4cc(C)ncc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNC(=O)[C@@H]2CCN(c3cc(F)c([C@H]4CCC(=O)NC4=O)c(F)c3)C2)CC1
• InChI: InChI=1S/C48H56BrF2N10O5P/c1-6-28-20-39(57-48-55-25-35(49)45(59-48)56-38-9-7-29-19-27(2)54-24-34(29)44(38)67(4,5)65)41(66-3)23-40(28)60-17-12-31(13-18-60)52-14-15-53-46(63)30-11-16-61(26-30)32-21-36(50)43(37(51)22-32)33-8-10-42(62)58-47(33)64/h7,9,19-25,30-31,33,52H,6,8,10-18,26H2,1-5H3,(H,53,63)(H,58,62,64)(H2,55,56,57,59)/t30-,33-/m1/s1
• InChIKey: FANJWYMSMJTPDG-LXANVCGNSA-N
• XLogP: 7.40
• TPSA: 182.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.91
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	5
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 (3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide (CID 166947497) is (3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide is CCc1cc(Nc2ncc(Br)c(Nc3ccc4cc(C)ncc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNC(=O)[C@@H]2CCN(c3cc(F)c([C@H]4CCC(=O)NC4=O)c(F)c3)C2)CC1.

What is the InChIKey of (3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide?

The InChIKey is FANJWYMSMJTPDG-LXANVCGNSA-N. The full InChI is InChI=1S/C48H56BrF2N10O5P/c1-6-28-20-39(57-48-55-25-35(49)45(59-48)56-38-9-7-29-19-27(2)54-24-34(29)44(38)67(4,5)65)41(66-3)23-40(28)60-17-12-31(13-18-60)52-14-15-53-46(63)30-11-16-61(26-30)32-21-36(50)43(37(51)22-32)33-8-10-42(62)58-47(33)64/h7,9,19-25,30-31,33,52H,6,8,10-18,26H2,1-5H3,(H,53,63)(H,58,62,64)(H2,55,56,57,59)/t30-,33-/m1/s1.

What are the key properties of (3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide?

(3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide has a molecular weight of 1001.91 g/mol, XLogP of 7.40, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-[[1-[4-[[5-bromo-4-[(8-dimethylphosphoryl-3-methylisoquinolin-7-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 166947497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).