4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C28H24F4N9OP — CID 170318581

About 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 170318581) has the molecular formula C28H24F4N9OP and a molecular weight of 609.53 g/mol. Its IUPAC name is 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 170318581
• Molecular Formula: C28H24F4N9OP
• Molecular Weight: 609.53 g/mol
• Exact Mass: 609.18
• IUPAC Name: 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cn1cc(-c2cc(Nc3nc(Nc4ccc5nccnc5c4P(C)C)c4cc[nH]c4n3)c(OCC(F)(F)F)cc2F)cn1
• InChI: InChI=1S/C28H24F4N9OP/c1-41-13-15(12-36-41)17-10-21(22(11-18(17)29)42-14-28(30,31)32)38-27-39-25-16(6-7-35-25)26(40-27)37-20-5-4-19-23(24(20)43(2)3)34-9-8-33-19/h4-13H,14H2,1-3H3,(H3,35,37,38,39,40)
• InChIKey: WBFUCLMHUZIOMB-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.53
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 170318581) is 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cn1cc(-c2cc(Nc3nc(Nc4ccc5nccnc5c4P(C)C)c4cc[nH]c4n3)c(OCC(F)(F)F)cc2F)cn1.

What is the InChIKey of 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is WBFUCLMHUZIOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N9OP/c1-41-13-15(12-36-41)17-10-21(22(11-18(17)29)42-14-28(30,31)32)38-27-39-25-16(6-7-35-25)26(40-27)37-20-5-4-19-23(24(20)43(2)3)34-9-8-33-19/h4-13H,14H2,1-3H3,(H3,35,37,38,39,40).

What are the key properties of 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 609.53 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 170318581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).