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

C46H54BrF2N10O4P — CID 163590761

About (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]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-methylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 163590761) has the molecular formula C46H54BrF2N10O4P and a molecular weight of 959.88 g/mol. Its IUPAC name is (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]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-methylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 163590761
• Molecular Formula: C46H54BrF2N10O4P
• Molecular Weight: 959.88 g/mol
• Exact Mass: 958.32
• IUPAC Name: (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ncc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3cc(F)c([C@H]4CCC(=O)NC4=O)c(F)c3)CC2)CC1
• InChI: InChI=1S/C46H54BrF2N10O4P/c1-6-29-23-38(54-46-51-26-33(47)44(56-46)53-37-9-8-36-32(25-50-27(2)52-36)43(37)64(4,5)62)40(63-3)24-39(29)59-15-12-30(13-16-59)58-19-17-57(18-20-58)14-11-28-21-34(48)42(35(49)22-28)31-7-10-41(60)55-45(31)61/h8-9,21-26,30-31H,6-7,10-20H2,1-5H3,(H,55,60,61)(H2,51,53,54,56)/t31-/m1/s1
• InChIKey: GPIUPVFHOGDUIB-WJOKGBTCSA-N
• XLogP: 7.42
• TPSA: 157.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.88
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]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-methylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 163590761) is (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]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-methylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]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-methylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ncc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3cc(F)c([C@H]4CCC(=O)NC4=O)c(F)c3)CC2)CC1.

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

The InChIKey is GPIUPVFHOGDUIB-WJOKGBTCSA-N. The full InChI is InChI=1S/C46H54BrF2N10O4P/c1-6-29-23-38(54-46-51-26-33(47)44(56-46)53-37-9-8-36-32(25-50-27(2)52-36)43(37)64(4,5)62)40(63-3)24-39(29)59-15-12-30(13-16-59)58-19-17-57(18-20-58)14-11-28-21-34(48)42(35(49)22-28)31-7-10-41(60)55-45(31)61/h8-9,21-26,30-31H,6-7,10-20H2,1-5H3,(H,55,60,61)(H2,51,53,54,56)/t31-/m1/s1.

What are the key properties of (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]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-methylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 959.88 g/mol, XLogP of 7.42, 13 rotatable bonds, 3 hydrogen bond donors, and 13 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-methylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 163590761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).