(3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione

C47H56BrF2N10O5P — CID 166946117

About (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione

(3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 166946117) has the molecular formula C47H56BrF2N10O5P and a molecular weight of 989.90 g/mol. Its IUPAC name is (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 166946117
• Molecular Formula: C47H56BrF2N10O5P
• Molecular Weight: 989.90 g/mol
• Exact Mass: 988.33
• IUPAC Name: (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(N3CCN(CCc4cc(F)c([C@H]5CCC(=O)NC5=O)c(F)c4)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3c(=O)n(C)ncc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C47H56BrF2N10O5P/c1-6-29-24-38(54-47-51-27-34(48)44(56-47)53-37-10-8-31-33(43(37)66(4,5)64)26-52-57(3)46(31)63)40(65-7-2)25-39(29)60-16-13-30(14-17-60)59-20-18-58(19-21-59)15-12-28-22-35(49)42(36(50)23-28)32-9-11-41(61)55-45(32)62/h8,10,22-27,30,32H,6-7,9,11-21H2,1-5H3,(H,55,61,62)(H2,51,53,54,56)/t32-/m1/s1
• InChIKey: QODNYUCXDYNODO-JGCGQSQUSA-N
• XLogP: 6.81
• TPSA: 166.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.90
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 166946117) is (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is CCOc1cc(N2CCC(N3CCN(CCc4cc(F)c([C@H]5CCC(=O)NC5=O)c(F)c4)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3c(=O)n(C)ncc3c2P(C)(C)=O)n1.

What is the InChIKey of (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is QODNYUCXDYNODO-JGCGQSQUSA-N. The full InChI is InChI=1S/C47H56BrF2N10O5P/c1-6-29-24-38(54-47-51-27-34(48)44(56-47)53-37-10-8-31-33(43(37)66(4,5)64)26-52-57(3)46(31)63)40(65-7-2)25-39(29)60-16-13-30(14-17-60)59-20-18-58(19-21-59)15-12-28-22-35(49)42(36(50)23-28)32-9-11-41(61)55-45(32)62/h8,10,22-27,30,32H,6-7,9,11-21H2,1-5H3,(H,55,61,62)(H2,51,53,54,56)/t32-/m1/s1.

What are the key properties of (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

(3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 989.90 g/mol, XLogP of 6.81, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methyl-1-oxophthalazin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 166946117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).