4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C30H33F3N9O2P — CID 164563972

About 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 164563972) has the molecular formula C30H33F3N9O2P and a molecular weight of 639.62 g/mol. Its IUPAC name is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 164563972
• Molecular Formula: C30H33F3N9O2P
• Molecular Weight: 639.62 g/mol
• Exact Mass: 639.24
• IUPAC Name: 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(Nc3ccc4nccnc4c3P(C)(C)=O)c3cc[nH]c3n2)c(OCC(F)(F)F)cc1N1CCN(C)CC1
• InChI: InChI=1S/C30H33F3N9O2P/c1-18-15-22(24(44-17-30(31,32)33)16-23(18)42-13-11-41(2)12-14-42)38-29-39-27-19(7-8-36-27)28(40-29)37-21-6-5-20-25(35-10-9-34-20)26(21)45(3,4)43/h5-10,15-16H,11-14,17H2,1-4H3,(H3,36,37,38,39,40)
• InChIKey: HVQQVKSNIKMBBP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.62
LogP ≤ 5	5.64
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 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 164563972) is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-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-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3ccc4nccnc4c3P(C)(C)=O)c3cc[nH]c3n2)c(OCC(F)(F)F)cc1N1CCN(C)CC1.

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

The InChIKey is HVQQVKSNIKMBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N9O2P/c1-18-15-22(24(44-17-30(31,32)33)16-23(18)42-13-11-41(2)12-14-42)38-29-39-27-19(7-8-36-27)28(40-29)37-21-6-5-20-25(35-10-9-34-20)26(21)45(3,4)43/h5-10,15-16H,11-14,17H2,1-4H3,(H3,36,37,38,39,40).

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

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 639.62 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 164563972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).