5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

C₃₃H₄₃BrN₉O₂P — CID 155426981

About 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 155426981) has the molecular formula C₃₃H₄₃BrN₉O₂P and a molecular weight of 708.65 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 155426981
• Molecular Formula: C₃₃H₄₃BrN₉O₂P
• Molecular Weight: 708.65 g/mol
• Exact Mass: 707.25
• IUPAC Name: 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
• InChI: InChI=1S/C33H43BrN9O2P/c1-7-21-16-27(29(45-4)17-28(21)42-14-10-22(11-15-42)43-19-23(20-43)41(2)3)39-33-37-18-24(34)32(40-33)38-26-9-8-25-30(36-13-12-35-25)31(26)46(5,6)44/h8-9,12-13,16-18,22-23H,7,10-11,14-15,19-20H2,1-6H3,(H2,37,38,39,40)
• InChIKey: JJDJPUKBXFAGOG-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 155426981) is 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1.

What is the InChIKey of 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is JJDJPUKBXFAGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43BrN9O2P/c1-7-21-16-27(29(45-4)17-28(21)42-14-10-22(11-15-42)43-19-23(20-43)41(2)3)39-33-37-18-24(34)32(40-33)38-26-9-8-25-30(36-13-12-35-25)31(26)46(5,6)44/h8-9,12-13,16-18,22-23H,7,10-11,14-15,19-20H2,1-6H3,(H2,37,38,39,40).

What are the key properties of 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 708.65 g/mol, XLogP of 5.70, 10 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-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155426981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155426981 — identifiers, structure, computed properties (public domain)

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