5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one

C39H45BrN9O5P — CID 170142577

About 5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one

5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one (PubChem CID 170142577) has the molecular formula C39H45BrN9O5P and a molecular weight of 830.72 g/mol. Its IUPAC name is 5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one
• PubChem CID: 170142577
• Molecular Formula: C39H45BrN9O5P
• Molecular Weight: 830.72 g/mol
• Exact Mass: 829.25
• IUPAC Name: 5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one
• SMILES: COc1cc(N2CCN(CCc3ccc(OC4CCC(=O)NC4O)cc3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C39H45BrN9O5P/c1-24-21-30(45-39-43-23-27(40)37(47-39)44-29-10-9-28-35(42-15-14-41-28)36(29)55(3,4)52)33(53-2)22-31(24)49-19-17-48(18-20-49)16-13-25-5-7-26(8-6-25)54-32-11-12-34(50)46-38(32)51/h5-10,14-15,21-23,32,38,51H,11-13,16-20H2,1-4H3,(H,46,50)(H2,43,44,45,47)
• InChIKey: UKQRZAXPZWZGKQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 166.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.72
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one?

The IUPAC name of 5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one (CID 170142577) is 5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one.

What is the SMILES notation for 5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one?

The canonical SMILES for 5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one is COc1cc(N2CCN(CCc3ccc(OC4CCC(=O)NC4O)cc3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one?

The InChIKey is UKQRZAXPZWZGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45BrN9O5P/c1-24-21-30(45-39-43-23-27(40)37(47-39)44-29-10-9-28-35(42-15-14-41-28)36(29)55(3,4)52)33(53-2)22-31(24)49-19-17-48(18-20-49)16-13-25-5-7-26(8-6-25)54-32-11-12-34(50)46-38(32)51/h5-10,14-15,21-23,32,38,51H,11-13,16-20H2,1-4H3,(H,46,50)(H2,43,44,45,47).

What are the key properties of 5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one?

5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one has a molecular weight of 830.72 g/mol, XLogP of 5.58, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]phenoxy]-6-hydroxypiperidin-2-one is sourced from PubChem (CID 170142577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).