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

C33H40BrN10O2P — CID 163816479

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

5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 163816479) has the molecular formula C33H40BrN10O2P and a molecular weight of 719.63 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 163816479
• Molecular Formula: C33H40BrN10O2P
• Molecular Weight: 719.63 g/mol
• Exact Mass: 718.23
• IUPAC Name: 5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc(CN2CCC(N(C)C)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C33H40BrN10O2P/c1-42(2)23-9-13-44(14-10-23)20-21-15-29(46-4)28(16-24(21)22-17-38-43(3)19-22)40-33-37-18-25(34)32(41-33)39-27-8-7-26-30(36-12-11-35-26)31(27)47(5,6)45/h7-8,11-12,15-19,23H,9-10,13-14,20H2,1-6H3,(H2,37,39,40,41)
• InChIKey: NRTUIVYYZFLOHN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.63
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 163816479) is 5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is COc1cc(CN2CCC(N(C)C)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is NRTUIVYYZFLOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN10O2P/c1-42(2)23-9-13-44(14-10-23)20-21-15-29(46-4)28(16-24(21)22-17-38-43(3)19-22)40-33-37-18-25(34)32(41-33)39-27-8-7-26-30(36-12-11-35-26)31(27)47(5,6)45/h7-8,11-12,15-19,23H,9-10,13-14,20H2,1-6H3,(H2,37,39,40,41).

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

5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 719.63 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163816479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).