2-N-[5-methyl-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C27H24F3N8O3P — CID 174207407

About 2-N-[5-methyl-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[5-methyl-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 174207407) has the molecular formula C27H24F3N8O3P and a molecular weight of 596.51 g/mol. Its IUPAC name is 2-N-[5-methyl-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-methyl-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 174207407
• Molecular Formula: C27H24F3N8O3P
• Molecular Weight: 596.51 g/mol
• Exact Mass: 596.17
• IUPAC Name: 2-N-[5-methyl-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(Nc3ccc4nccnc4c3P=O)c3cc[nH]c3n2)c(OCC(F)(F)F)cc1N1CCOCC1
• InChI: InChI=1S/C27H24F3N8O3P/c1-15-12-19(21(41-14-27(28,29)30)13-20(15)38-8-10-40-11-9-38)35-26-36-24-16(4-5-33-24)25(37-26)34-18-3-2-17-22(23(18)42-39)32-7-6-31-17/h2-7,12-13H,8-11,14H2,1H3,(H3,33,34,35,36,37)
• InChIKey: BKBOSJCITMRGGZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 130.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.51
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-N-[5-methyl-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 174207407) is 2-N-[5-methyl-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 2-N-[5-methyl-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3ccc4nccnc4c3P=O)c3cc[nH]c3n2)c(OCC(F)(F)F)cc1N1CCOCC1.

What is the InChIKey of 2-N-[5-methyl-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is BKBOSJCITMRGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N8O3P/c1-15-12-19(21(41-14-27(28,29)30)13-20(15)38-8-10-40-11-9-38)35-26-36-24-16(4-5-33-24)25(37-26)34-18-3-2-17-22(23(18)42-39)32-7-6-31-17/h2-7,12-13H,8-11,14H2,1H3,(H3,33,34,35,36,37).

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

2-N-[5-methyl-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 596.51 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-methyl-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 174207407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).