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

C₃₅H₄₇BrN₉O₂PS — CID 167251649

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

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 167251649) has the molecular formula C₃₅H₄₇BrN₉O₂PS and a molecular weight of 768.77 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 167251649
• Molecular Formula: C₃₅H₄₇BrN₉O₂PS
• Molecular Weight: 768.77 g/mol
• Exact Mass: 767.25
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCSC)CC2)CC1
• InChI: InChI=1S/C35H47BrN9O2PS/c1-6-24-21-29(31(47-2)22-30(24)45-13-9-25(10-14-45)44-17-15-43(16-18-44)19-20-49-5)41-35-39-23-26(36)34(42-35)40-28-8-7-27-32(38-12-11-37-27)33(28)48(3,4)46/h7-8,11-12,21-23,25H,6,9-10,13-20H2,1-5H3,(H2,39,40,41,42)
• InChIKey: CTZOHGJOAQTKGJ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.77
LogP ≤ 5	6.44
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-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 167251649) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCSC)CC2)CC1.

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

The InChIKey is CTZOHGJOAQTKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47BrN9O2PS/c1-6-24-21-29(31(47-2)22-30(24)45-13-9-25(10-14-45)44-17-15-43(16-18-44)19-20-49-5)41-35-39-23-26(36)34(42-35)40-28-8-7-27-32(38-12-11-37-27)33(28)48(3,4)46/h7-8,11-12,21-23,25H,6,9-10,13-20H2,1-5H3,(H2,39,40,41,42).

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

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 768.77 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167251649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167251649 — identifiers, structure, computed properties (public domain)

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