6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide

C27H23IN7O3P — CID 162431971

About 6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide

6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide (PubChem CID 162431971) has the molecular formula C27H23IN7O3P and a molecular weight of 651.40 g/mol. Its IUPAC name is 6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide.

Molecular Properties

• Compound Name: 6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide
• PubChem CID: 162431971
• Molecular Formula: C27H23IN7O3P
• Molecular Weight: 651.40 g/mol
• Exact Mass: 651.06
• IUPAC Name: 6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide
• SMILES: Cc1cc(Nc2ncnc3ccc(NC(=O)C#CCCCOPI)cc23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C27H23IN7O3P/c1-18-13-19(7-9-24(18)38-21-10-11-35-25(15-21)30-17-32-35)34-27-22-14-20(6-8-23(22)29-16-31-27)33-26(36)5-3-2-4-12-37-39-28/h6-11,13-17,39H,2,4,12H2,1H3,(H,33,36)(H,29,31,34)
• InChIKey: SJOXCKAOTXCYKR-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 115.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.40
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide?

The IUPAC name of 6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide (CID 162431971) is 6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide.

What is the SMILES notation for 6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide?

The canonical SMILES for 6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide is Cc1cc(Nc2ncnc3ccc(NC(=O)C#CCCCOPI)cc23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of 6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide?

The InChIKey is SJOXCKAOTXCYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23IN7O3P/c1-18-13-19(7-9-24(18)38-21-10-11-35-25(15-21)30-17-32-35)34-27-22-14-20(6-8-23(22)29-16-31-27)33-26(36)5-3-2-4-12-37-39-28/h6-11,13-17,39H,2,4,12H2,1H3,(H,33,36)(H,29,31,34).

What are the key properties of 6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide?

6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide has a molecular weight of 651.40 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide is sourced from PubChem (CID 162431971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).