[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone

C35H40BrN10O4P — CID 163847814

About [1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone

[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone (PubChem CID 163847814) has the molecular formula C35H40BrN10O4P and a molecular weight of 775.65 g/mol. Its IUPAC name is [1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone
• PubChem CID: 163847814
• Molecular Formula: C35H40BrN10O4P
• Molecular Weight: 775.65 g/mol
• Exact Mass: 774.22
• IUPAC Name: [1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone
• SMILES: COc1cc(N2CCC(C(=O)N3CCOCC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C35H40BrN10O4P/c1-44-21-23(19-40-44)24-17-28(30(49-2)18-29(24)45-11-7-22(8-12-45)34(47)46-13-15-50-16-14-46)42-35-39-20-25(36)33(43-35)41-27-6-5-26-31(38-10-9-37-26)32(27)51(3,4)48/h5-6,9-10,17-22H,7-8,11-16H2,1-4H3,(H2,39,41,42,43)
• InChIKey: ORRVNQABDMWROL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 152.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
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 [1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone?

The IUPAC name of [1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone (CID 163847814) is [1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone is COc1cc(N2CCC(C(=O)N3CCOCC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of [1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone?

The InChIKey is ORRVNQABDMWROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40BrN10O4P/c1-44-21-23(19-40-44)24-17-28(30(49-2)18-29(24)45-11-7-22(8-12-45)34(47)46-13-15-50-16-14-46)42-35-39-20-25(36)33(43-35)41-27-6-5-26-31(38-10-9-37-26)32(27)51(3,4)48/h5-6,9-10,17-22H,7-8,11-16H2,1-4H3,(H2,39,41,42,43).

What are the key properties of [1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone?

[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone has a molecular weight of 775.65 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 163847814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).