5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

C35H42BrN10O3P — CID 167428750

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 167428750) has the molecular formula C35H42BrN10O3P and a molecular weight of 761.67 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 167428750
• Molecular Formula: C35H42BrN10O3P
• Molecular Weight: 761.67 g/mol
• Exact Mass: 760.24
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCOC(C)C3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C35H42BrN10O3P/c1-22-20-46(14-15-49-22)24-8-12-45(13-9-24)30-17-31(48-3)29(16-25(30)23-18-40-44(2)21-23)42-35-39-19-26(36)34(43-35)41-28-7-6-27-32(38-11-10-37-27)33(28)50(4,5)47/h6-7,10-11,16-19,21-22,24H,8-9,12-15,20H2,1-5H3,(H2,39,41,42,43)
• InChIKey: WOGULFYOZRBPFU-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 135.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.67
LogP ≤ 5	6.02
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 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (CID 167428750) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCOC(C)C3)CC2)c(-c2cnn(C)c2)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-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is WOGULFYOZRBPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BrN10O3P/c1-22-20-46(14-15-49-22)24-8-12-45(13-9-24)30-17-31(48-3)29(16-25(30)23-18-40-44(2)21-23)42-35-39-19-26(36)34(43-35)41-28-7-6-27-32(38-11-10-37-27)33(28)50(4,5)47/h6-7,10-11,16-19,21-22,24H,8-9,12-15,20H2,1-5H3,(H2,39,41,42,43).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 761.67 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167428750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).