5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C35H45BrN9O3P — CID 155426826

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(oxetan-3-yl)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-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 155426826) has the molecular formula C35H45BrN9O3P and a molecular weight of 750.68 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(oxetan-3-yl)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-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 155426826
• Molecular Formula: C35H45BrN9O3P
• Molecular Weight: 750.68 g/mol
• Exact Mass: 749.26
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(oxetan-3-yl)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(C3COC3)CC2)CC1
• InChI: InChI=1S/C35H45BrN9O3P/c1-5-23-18-29(31(47-2)19-30(23)45-12-8-24(9-13-45)43-14-16-44(17-15-43)25-21-48-22-25)41-35-39-20-26(36)34(42-35)40-28-7-6-27-32(38-11-10-37-27)33(28)49(3,4)46/h6-7,10-11,18-20,24-25H,5,8-9,12-17,21-22H2,1-4H3,(H2,39,40,41,42)
• InChIKey: BIJVTBAXXXIISG-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 120.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.68
LogP ≤ 5	5.47
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-(oxetan-3-yl)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-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 155426826) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(oxetan-3-yl)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-(oxetan-3-yl)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-(oxetan-3-yl)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(C3COC3)CC2)CC1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is BIJVTBAXXXIISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45BrN9O3P/c1-5-23-18-29(31(47-2)19-30(23)45-12-8-24(9-13-45)43-14-16-44(17-15-43)25-21-48-22-25)41-35-39-20-26(36)34(42-35)40-28-7-6-27-32(38-11-10-37-27)33(28)49(3,4)46/h6-7,10-11,18-20,24-25H,5,8-9,12-17,21-22H2,1-4H3,(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-(oxetan-3-yl)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-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 750.68 g/mol, XLogP of 5.47, 10 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-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155426826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).