5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C37H41BrF5N10O4P — CID 175385684

About 5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 175385684) has the molecular formula C37H41BrF5N10O4P and a molecular weight of 895.67 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 175385684
• Molecular Formula: C37H41BrF5N10O4P
• Molecular Weight: 895.67 g/mol
• Exact Mass: 894.22
• IUPAC Name: 5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2CCC(CN3CCC(F)(F)C3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H40BrF2N10O2P.C2HF3O2/c1-46-20-23(17-42-46)24-15-28(30(50-2)16-29(24)48-12-7-22(8-13-48)19-47-14-9-35(37,38)21-47)44-34-41-18-25(36)33(45-34)43-27-6-5-26-31(40-11-10-39-26)32(27)51(3,4)49;3-2(4,5)1(6)7/h5-6,10-11,15-18,20,22H,7-9,12-14,19,21H2,1-4H3,(H2,41,43,44,45);(H,6,7)
• InChIKey: VFONCPNSPVDUBN-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 163.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.67
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
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-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 175385684) is 5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is COc1cc(N2CCC(CN3CCC(F)(F)C3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is VFONCPNSPVDUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40BrF2N10O2P.C2HF3O2/c1-46-20-23(17-42-46)24-15-28(30(50-2)16-29(24)48-12-7-22(8-13-48)19-47-14-9-35(37,38)21-47)44-34-41-18-25(36)33(45-34)43-27-6-5-26-31(40-11-10-39-26)32(27)51(3,4)49;3-2(4,5)1(6)7/h5-6,10-11,15-18,20,22H,7-9,12-14,19,21H2,1-4H3,(H2,41,43,44,45);(H,6,7).

What are the key properties of 5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 895.67 g/mol, XLogP of 7.52, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175385684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).