5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C35H46BrFN9O4PS — CID 167251659

About 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 167251659) has the molecular formula C35H46BrFN9O4PS and a molecular weight of 818.75 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 167251659
• Molecular Formula: C35H46BrFN9O4PS
• Molecular Weight: 818.75 g/mol
• Exact Mass: 817.23
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3c(F)cc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCS(C)(=O)=O)CC2)CC1
• InChI: InChI=1S/C35H46BrFN9O4PS/c1-6-23-19-27(30(50-2)21-29(23)46-11-7-24(8-12-46)45-15-13-44(14-16-45)17-18-52(5,48)49)41-35-40-22-25(36)34(43-35)42-31-26(37)20-28-32(39-10-9-38-28)33(31)51(3,4)47/h9-10,19-22,24H,6-8,11-18H2,1-5H3,(H2,40,41,42,43)
• InChIKey: ACCVWYLTZICHSX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 145.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.75
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 167251659) is 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3c(F)cc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCS(C)(=O)=O)CC2)CC1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is ACCVWYLTZICHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46BrFN9O4PS/c1-6-23-19-27(30(50-2)21-29(23)46-11-7-24(8-12-46)45-15-13-44(14-16-45)17-18-52(5,48)49)41-35-40-22-25(36)34(43-35)42-31-26(37)20-28-32(39-10-9-38-28)33(31)51(3,4)47/h9-10,19-22,24H,6-8,11-18H2,1-5H3,(H2,40,41,42,43).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 818.75 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167251659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).