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

C27H23N7O3 — CID 162431836

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

5-hydroxy-N-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]pent-2-ynamide (PubChem CID 162431836) has the molecular formula C27H23N7O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 5-hydroxy-N-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]pent-2-ynamide.

Molecular Properties

• Compound Name: 5-hydroxy-N-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]pent-2-ynamide
• PubChem CID: 162431836
• Molecular Formula: C27H23N7O3
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.19
• IUPAC Name: 5-hydroxy-N-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]pent-2-ynamide
• SMILES: Cc1cc(Nc2ncnc3ccc(N(C)C(=O)C#CCCO)cc23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C27H23N7O3/c1-18-13-19(6-9-24(18)37-21-10-11-34-25(15-21)29-17-31-34)32-27-22-14-20(7-8-23(22)28-16-30-27)33(2)26(36)5-3-4-12-35/h6-11,13-17,35H,4,12H2,1-2H3,(H,28,30,32)
• InChIKey: DKEGAMGSQBZSFW-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-hydroxy-N-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]pent-2-ynamide (CID 162431836) is 5-hydroxy-N-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]pent-2-ynamide.

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

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

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

The InChIKey is DKEGAMGSQBZSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O3/c1-18-13-19(6-9-24(18)37-21-10-11-34-25(15-21)29-17-31-34)32-27-22-14-20(7-8-23(22)28-16-30-27)33(2)26(36)5-3-4-12-35/h6-11,13-17,35H,4,12H2,1-2H3,(H,28,30,32).

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

5-hydroxy-N-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]pent-2-ynamide has a molecular weight of 493.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-N-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]pent-2-ynamide is sourced from PubChem (CID 162431836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).