5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine

C29H32BrN9O3P+ — CID 168838667

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine (PubChem CID 168838667) has the molecular formula C29H32BrN9O3P+ and a molecular weight of 665.51 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine
• PubChem CID: 168838667
• Molecular Formula: C29H32BrN9O3P+
• Molecular Weight: 665.51 g/mol
• Exact Mass: 664.15
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCOCC2)c([N+]2=CC(C)C=N2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C29H32BrN9O3P/c1-18-15-34-39(17-18)24-13-22(25(41-2)14-23(24)38-9-11-42-12-10-38)36-29-33-16-19(30)28(37-29)35-21-6-5-20-26(32-8-7-31-20)27(21)43(3,4)40/h5-8,13-18H,9-12H2,1-4H3,(H2,33,35,36,37)/q+1
• InChIKey: JYNRNSDTKSCQLS-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 129.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine (CID 168838667) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine is COc1cc(N2CCOCC2)c([N+]2=CC(C)C=N2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine?

The InChIKey is JYNRNSDTKSCQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN9O3P/c1-18-15-34-39(17-18)24-13-22(25(41-2)14-23(24)38-9-11-42-12-10-38)36-29-33-16-19(30)28(37-29)35-21-6-5-20-26(32-8-7-31-20)27(21)43(3,4)40/h5-8,13-18H,9-12H2,1-4H3,(H2,33,35,36,37)/q+1.

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine has a molecular weight of 665.51 g/mol, XLogP of 5.11, 8 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-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 168838667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).