(3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C50H57BrF3N10O5P — CID 163699669

About (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

(3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 163699669) has the molecular formula C50H57BrF3N10O5P and a molecular weight of 1045.94 g/mol. Its IUPAC name is (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 163699669
• Molecular Formula: C50H57BrF3N10O5P
• Molecular Weight: 1045.94 g/mol
• Exact Mass: 1044.34
• IUPAC Name: (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(N3CCN(C(=O)[C@@H]4CCN(c5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)C4)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2cc(F)c3ncccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C50H57BrF3N10O5P/c1-5-29-22-39(58-50-56-27-35(51)47(60-50)57-40-25-38(54)45-34(8-7-14-55-45)46(40)70(3,4)68)42(69-6-2)26-41(29)62-16-12-31(13-17-62)61-18-20-63(21-19-61)49(67)30-11-15-64(28-30)32-23-36(52)44(37(53)24-32)33-9-10-43(65)59-48(33)66/h7-8,14,22-27,30-31,33H,5-6,9-13,15-21,28H2,1-4H3,(H,59,65,66)(H2,56,57,58,60)/t30-,33-/m1/s1
• InChIKey: JZWZLFWHUVBNPY-LXANVCGNSA-N
• XLogP: 8.06
• TPSA: 165.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.94
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 163699669) is (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCOc1cc(N2CCC(N3CCN(C(=O)[C@@H]4CCN(c5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)C4)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2cc(F)c3ncccc3c2P(C)(C)=O)n1.

What is the InChIKey of (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is JZWZLFWHUVBNPY-LXANVCGNSA-N. The full InChI is InChI=1S/C50H57BrF3N10O5P/c1-5-29-22-39(58-50-56-27-35(51)47(60-50)57-40-25-38(54)45-34(8-7-14-55-45)46(40)70(3,4)68)42(69-6-2)26-41(29)62-16-12-31(13-17-62)61-18-20-63(21-19-61)49(67)30-11-15-64(28-30)32-23-36(52)44(37(53)24-32)33-9-10-43(65)59-48(33)66/h7-8,14,22-27,30-31,33H,5-6,9-13,15-21,28H2,1-4H3,(H,59,65,66)(H2,56,57,58,60)/t30-,33-/m1/s1.

What are the key properties of (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

(3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 1045.94 g/mol, XLogP of 8.06, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 163699669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).