disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate

C26H20N7Na2O6P — CID 162431506

About disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate

disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate (PubChem CID 162431506) has the molecular formula C26H20N7Na2O6P and a molecular weight of 603.44 g/mol. Its IUPAC name is disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate.

Molecular Properties

• Compound Name: disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate
• PubChem CID: 162431506
• Molecular Formula: C26H20N7Na2O6P
• Molecular Weight: 603.44 g/mol
• Exact Mass: 603.10
• IUPAC Name: disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate
• SMILES: Cc1cc(Nc2ncnc3ccc(NC(=O)C#CCCOP(=O)([O-])[O-])cc23)ccc1Oc1ccn2ncnc2c1.[Na+].[Na+]
• InChI: InChI=1S/C26H22N7O6P.2Na/c1-17-12-18(6-8-23(17)39-20-9-10-33-24(14-20)28-16-30-33)32-26-21-13-19(5-7-22(21)27-15-29-26)31-25(34)4-2-3-11-38-40(35,36)37;;/h5-10,12-16H,3,11H2,1H3,(H,31,34)(H,27,29,32)(H2,35,36,37);;/q;2*+1/p-2
• InChIKey: WDRLTHXGKNQTNA-UHFFFAOYSA-L
• XLogP: -3.30
• TPSA: 178.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.44
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate?

The IUPAC name of disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate (CID 162431506) is disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate.

What is the SMILES notation for disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate?

The canonical SMILES for disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate is Cc1cc(Nc2ncnc3ccc(NC(=O)C#CCCOP(=O)([O-])[O-])cc23)ccc1Oc1ccn2ncnc2c1.[Na+].[Na+].

What is the InChIKey of disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate?

The InChIKey is WDRLTHXGKNQTNA-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H22N7O6P.2Na/c1-17-12-18(6-8-23(17)39-20-9-10-33-24(14-20)28-16-30-33)32-26-21-13-19(5-7-22(21)27-15-29-26)31-25(34)4-2-3-11-38-40(35,36)37;;/h5-10,12-16H,3,11H2,1H3,(H,31,34)(H,27,29,32)(H2,35,36,37);;/q;2*+1/p-2.

What are the key properties of disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate?

disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate has a molecular weight of 603.44 g/mol, XLogP of -3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate is sourced from PubChem (CID 162431506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).