5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

C28H29BrN9O2P — CID 168838634

About 5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 168838634) has the molecular formula C28H29BrN9O2P and a molecular weight of 634.48 g/mol. Its IUPAC name is 5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 168838634
• Molecular Formula: C28H29BrN9O2P
• Molecular Weight: 634.48 g/mol
• Exact Mass: 633.14
• IUPAC Name: 5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• SMILES: CN(C)c1c(-c2cnn(C)c2)cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c2c1CCO2
• InChI: InChI=1S/C28H29BrN9O2P/c1-37(2)24-17-8-11-40-25(17)22(12-18(24)16-13-33-38(3)15-16)35-28-32-14-19(29)27(36-28)34-21-7-6-20-23(31-10-9-30-20)26(21)41(4,5)39/h6-7,9-10,12-15H,8,11H2,1-5H3,(H2,32,34,35,36)
• InChIKey: XPWXBOPHKYGWNP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 168838634) is 5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is CN(C)c1c(-c2cnn(C)c2)cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c2c1CCO2.

What is the InChIKey of 5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is XPWXBOPHKYGWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN9O2P/c1-37(2)24-17-8-11-40-25(17)22(12-18(24)16-13-33-38(3)15-16)35-28-32-14-19(29)27(36-28)34-21-7-6-20-23(31-10-9-30-20)26(21)41(4,5)39/h6-7,9-10,12-15H,8,11H2,1-5H3,(H2,32,34,35,36).

What are the key properties of 5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 634.48 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[4-(dimethylamino)-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 168838634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).