2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile

C33H39BrN9OP — CID 175107576

About 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile

2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile (PubChem CID 175107576) has the molecular formula C33H39BrN9OP and a molecular weight of 688.62 g/mol. Its IUPAC name is 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile
• PubChem CID: 175107576
• Molecular Formula: C33H39BrN9OP
• Molecular Weight: 688.62 g/mol
• Exact Mass: 687.22
• IUPAC Name: 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile
• SMILES: COc1cc(N2CCC(N3CC(C)(CC#N)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)C)n1
• InChI: InChI=1S/C33H39BrN9OP/c1-21-16-26(28(44-3)17-27(21)42-14-8-22(9-15-42)43-19-33(2,20-43)10-11-35)40-32-38-18-23(34)31(41-32)39-25-7-6-24-29(30(25)45(4)5)37-13-12-36-24/h6-7,12-13,16-18,22H,8-10,14-15,19-20H2,1-5H3,(H2,38,39,40,41)
• InChIKey: DAQPKLSLCXCMEM-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 115.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.62
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile (CID 175107576) is 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile is COc1cc(N2CCC(N3CC(C)(CC#N)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)C)n1.

What is the InChIKey of 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile?

The InChIKey is DAQPKLSLCXCMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39BrN9OP/c1-21-16-26(28(44-3)17-27(21)42-14-8-22(9-15-42)43-19-33(2,20-43)10-11-35)40-32-38-18-23(34)31(41-32)39-25-7-6-24-29(30(25)45(4)5)37-13-12-36-24/h6-7,12-13,16-18,22H,8-10,14-15,19-20H2,1-5H3,(H2,38,39,40,41).

What are the key properties of 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile?

2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile has a molecular weight of 688.62 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 175107576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).