6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine

C34H40FN12O2P — CID 170939068

About 6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine

6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine (PubChem CID 170939068) has the molecular formula C34H40FN12O2P and a molecular weight of 698.75 g/mol. Its IUPAC name is 6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine
• PubChem CID: 170939068
• Molecular Formula: C34H40FN12O2P
• Molecular Weight: 698.75 g/mol
• Exact Mass: 698.31
• IUPAC Name: 6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine
• SMILES: COc1cc(N2CCN(C(C)(C)CF)CC2)c(-c2cnn(C)c2)cc1Nc1nc(Nc2ccc3nccnc3c2P(C)(C)=O)c2[nH]cnc2n1
• InChI: InChI=1S/C34H40FN12O2P/c1-34(2,19-35)47-13-11-46(12-14-47)26-16-27(49-4)25(15-22(26)21-17-40-45(3)18-21)42-33-43-31-29(38-20-39-31)32(44-33)41-24-8-7-23-28(37-10-9-36-23)30(24)50(5,6)48/h7-10,15-18,20H,11-14,19H2,1-6H3,(H3,38,39,41,42,43,44)
• InChIKey: WRTNNKCUWNLFQY-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 154.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.75
LogP ≤ 5	5.31
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 6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine?

The IUPAC name of 6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine (CID 170939068) is 6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine.

What is the SMILES notation for 6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine?

The canonical SMILES for 6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine is COc1cc(N2CCN(C(C)(C)CF)CC2)c(-c2cnn(C)c2)cc1Nc1nc(Nc2ccc3nccnc3c2P(C)(C)=O)c2[nH]cnc2n1.

What is the InChIKey of 6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine?

The InChIKey is WRTNNKCUWNLFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN12O2P/c1-34(2,19-35)47-13-11-46(12-14-47)26-16-27(49-4)25(15-22(26)21-17-40-45(3)18-21)42-33-43-31-29(38-20-39-31)32(44-33)41-24-8-7-23-28(37-10-9-36-23)30(24)50(5,6)48/h7-10,15-18,20H,11-14,19H2,1-6H3,(H3,38,39,41,42,43,44).

What are the key properties of 6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine?

6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine has a molecular weight of 698.75 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 170939068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).