N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine

C35H45BrN9O2P — CID 155240383

About N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine

N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine (PubChem CID 155240383) has the molecular formula C35H45BrN9O2P and a molecular weight of 734.68 g/mol. Its IUPAC name is N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine.

Molecular Properties

• Compound Name: N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine
• PubChem CID: 155240383
• Molecular Formula: C35H45BrN9O2P
• Molecular Weight: 734.68 g/mol
• Exact Mass: 733.26
• IUPAC Name: N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine
• SMILES: CCc1cc(Nc2ncc(Br)c(CNc3ccc4nccnc4c3P(C)(C)=O)n2)c2c(c1N1CCC(N3CCN(C)CC3)CC1)CCO2
• InChI: InChI=1S/C35H45BrN9O2P/c1-5-23-20-29(33-25(10-19-47-33)32(23)45-13-8-24(9-14-45)44-17-15-43(2)16-18-44)41-35-40-21-26(36)30(42-35)22-39-28-7-6-27-31(38-12-11-37-27)34(28)48(3,4)46/h6-7,11-12,20-21,24,39H,5,8-10,13-19,22H2,1-4H3,(H,40,41,42)
• InChIKey: NSFLVRNIEQXADY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.68
LogP ≤ 5	5.50
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 N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine?

The IUPAC name of N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine (CID 155240383) is N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine.

What is the SMILES notation for N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine?

The canonical SMILES for N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine is CCc1cc(Nc2ncc(Br)c(CNc3ccc4nccnc4c3P(C)(C)=O)n2)c2c(c1N1CCC(N3CCN(C)CC3)CC1)CCO2.

What is the InChIKey of N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine?

The InChIKey is NSFLVRNIEQXADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45BrN9O2P/c1-5-23-20-29(33-25(10-19-47-33)32(23)45-13-8-24(9-14-45)44-17-15-43(2)16-18-44)41-35-40-21-26(36)30(42-35)22-39-28-7-6-27-31(38-12-11-37-27)34(28)48(3,4)46/h6-7,11-12,20-21,24,39H,5,8-10,13-19,22H2,1-4H3,(H,40,41,42).

What are the key properties of N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine?

N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine has a molecular weight of 734.68 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-bromo-2-[[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]amino]pyrimidin-4-yl]methyl]-5-dimethylphosphorylquinoxalin-6-amine is sourced from PubChem (CID 155240383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).