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

C28H23N7O2 — CID 162431714

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

3-(1-methylcyclopropyl)-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide (PubChem CID 162431714) has the molecular formula C28H23N7O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 3-(1-methylcyclopropyl)-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide.

Molecular Properties

• Compound Name: 3-(1-methylcyclopropyl)-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide
• PubChem CID: 162431714
• Molecular Formula: C28H23N7O2
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.19
• IUPAC Name: 3-(1-methylcyclopropyl)-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide
• SMILES: Cc1cc(Nc2ncnc3ccc(NC(=O)C#CC4(C)CC4)cc23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C28H23N7O2/c1-18-13-19(4-6-24(18)37-21-8-12-35-25(15-21)30-17-32-35)34-27-22-14-20(3-5-23(22)29-16-31-27)33-26(36)7-9-28(2)10-11-28/h3-6,8,12-17H,10-11H2,1-2H3,(H,33,36)(H,29,31,34)
• InChIKey: JFHPWHVEZMUCPY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 106.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(1-methylcyclopropyl)-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide (CID 162431714) is 3-(1-methylcyclopropyl)-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide.

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

The canonical SMILES for 3-(1-methylcyclopropyl)-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide is Cc1cc(Nc2ncnc3ccc(NC(=O)C#CC4(C)CC4)cc23)ccc1Oc1ccn2ncnc2c1.

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

The InChIKey is JFHPWHVEZMUCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2/c1-18-13-19(4-6-24(18)37-21-8-12-35-25(15-21)30-17-32-35)34-27-22-14-20(3-5-23(22)29-16-31-27)33-26(36)7-9-28(2)10-11-28/h3-6,8,12-17H,10-11H2,1-2H3,(H,33,36)(H,29,31,34).

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

3-(1-methylcyclopropyl)-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide has a molecular weight of 489.54 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methylcyclopropyl)-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide is sourced from PubChem (CID 162431714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).