4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide

C45H56BrN10O4P — CID 166947767

About 4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide

4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide (PubChem CID 166947767) has the molecular formula C45H56BrN10O4P and a molecular weight of 911.89 g/mol. Its IUPAC name is 4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide
• PubChem CID: 166947767
• Molecular Formula: C45H56BrN10O4P
• Molecular Weight: 911.89 g/mol
• Exact Mass: 910.34
• IUPAC Name: 4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide
• SMILES: COc1cc(N2CCN(CCC3CCN(c4ccc(C(C)CCC(=O)NC=O)cc4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C45H56BrN10O4P/c1-30(6-13-41(58)50-29-57)33-7-9-34(10-8-33)55-20-15-32(16-21-55)14-19-54-22-24-56(25-23-54)39-27-40(60-3)38(26-31(39)2)52-45-49-28-35(46)44(53-45)51-37-12-11-36-42(48-18-17-47-36)43(37)61(4,5)59/h7-12,17-18,26-30,32H,6,13-16,19-25H2,1-5H3,(H,50,57,58)(H2,49,51,52,53)
• InChIKey: UXSHPNLXIUWWDC-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 157.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.89
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide?

The IUPAC name of 4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide (CID 166947767) is 4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide.

What is the SMILES notation for 4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide?

The canonical SMILES for 4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide is COc1cc(N2CCN(CCC3CCN(c4ccc(C(C)CCC(=O)NC=O)cc4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide?

The InChIKey is UXSHPNLXIUWWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56BrN10O4P/c1-30(6-13-41(58)50-29-57)33-7-9-34(10-8-33)55-20-15-32(16-21-55)14-19-54-22-24-56(25-23-54)39-27-40(60-3)38(26-31(39)2)52-45-49-28-35(46)44(53-45)51-37-12-11-36-42(48-18-17-47-36)43(37)61(4,5)59/h7-12,17-18,26-30,32H,6,13-16,19-25H2,1-5H3,(H,50,57,58)(H2,49,51,52,53).

What are the key properties of 4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide?

4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide has a molecular weight of 911.89 g/mol, XLogP of 7.82, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide is sourced from PubChem (CID 166947767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).