5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

C33H36BrFN9O2P — CID 168838588

About 5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 168838588) has the molecular formula C33H36BrFN9O2P and a molecular weight of 720.59 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 168838588
• Molecular Formula: C33H36BrFN9O2P
• Molecular Weight: 720.59 g/mol
• Exact Mass: 719.19
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CC(F)C3)C2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ncccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C33H36BrFN9O2P/c1-42-16-20(14-38-42)24-12-28(30(46-2)13-29(24)43-11-9-22(19-43)44-17-21(35)18-44)40-33-37-15-25(34)32(41-33)39-27-8-7-26-23(6-5-10-36-26)31(27)47(3,4)45/h5-8,10,12-16,21-22H,9,11,17-19H2,1-4H3,(H2,37,39,40,41)
• InChIKey: TZKSZEJEMVLBHZ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.59
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (CID 168838588) is 5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CC(F)C3)C2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ncccc3c2P(C)(C)=O)n1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is TZKSZEJEMVLBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrFN9O2P/c1-42-16-20(14-38-42)24-12-28(30(46-2)13-29(24)43-11-9-22(19-43)44-17-21(35)18-44)40-33-37-15-25(34)32(41-33)39-27-8-7-26-23(6-5-10-36-26)31(27)47(3,4)45/h5-8,10,12-16,21-22H,9,11,17-19H2,1-4H3,(H2,37,39,40,41).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 720.59 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinolin-6-yl)-2-N-[4-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 168838588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).