3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C48H57BrF2N9O5P — CID 175506165

About 3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 175506165) has the molecular formula C48H57BrF2N9O5P and a molecular weight of 988.92 g/mol. Its IUPAC name is 3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 175506165
• Molecular Formula: C48H57BrF2N9O5P
• Molecular Weight: 988.92 g/mol
• Exact Mass: 987.34
• IUPAC Name: 3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccccc3P3(=O)CCCC3)n2)c(OC)cc1N1CCC(N2CCN(C(=O)C3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)CC2)CC1
• InChI: InChI=1S/C48H57BrF2N9O5P/c1-3-30-24-39(54-48-52-28-35(49)45(56-48)53-38-8-4-5-9-42(38)66(64)22-6-7-23-66)41(65-2)27-40(30)58-16-13-32(14-17-58)57-18-20-59(21-19-57)47(63)31-12-15-60(29-31)33-25-36(50)44(37(51)26-33)34-10-11-43(61)55-46(34)62/h4-5,8-9,24-28,31-32,34H,3,6-7,10-23,29H2,1-2H3,(H,55,61,62)(H2,52,53,54,56)
• InChIKey: JDGAKLCZVJJXEO-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 152.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.92
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
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-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 175506165) is 3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccccc3P3(=O)CCCC3)n2)c(OC)cc1N1CCC(N2CCN(C(=O)C3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)CC2)CC1.

What is the InChIKey of 3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is JDGAKLCZVJJXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57BrF2N9O5P/c1-3-30-24-39(54-48-52-28-35(49)45(56-48)53-38-8-4-5-9-42(38)66(64)22-6-7-23-66)41(65-2)27-40(30)58-16-13-32(14-17-58)57-18-20-59(21-19-57)47(63)31-12-15-60(29-31)33-25-36(50)44(37(51)26-33)34-10-11-43(61)55-46(34)62/h4-5,8-9,24-28,31-32,34H,3,6-7,10-23,29H2,1-2H3,(H,55,61,62)(H2,52,53,54,56).

What are the key properties of 3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 988.92 g/mol, XLogP of 7.52, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[1-[4-[[5-bromo-4-[2-(1-oxo-1λ5-phospholan-1-yl)anilino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 175506165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).