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

C27H20FN7O2 — CID 162431883

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

3-cyclopropyl-N-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide (PubChem CID 162431883) has the molecular formula C27H20FN7O2 and a molecular weight of 493.50 g/mol. Its IUPAC name is 3-cyclopropyl-N-[4-[2-fluoro-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-cyclopropyl-N-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide
• PubChem CID: 162431883
• Molecular Formula: C27H20FN7O2
• Molecular Weight: 493.50 g/mol
• Exact Mass: 493.17
• IUPAC Name: 3-cyclopropyl-N-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide
• SMILES: Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3ccc(NC(=O)C#CC4CC4)cc23)c1F
• InChI: InChI=1S/C27H20FN7O2/c1-16-23(37-19-10-11-35-24(13-19)30-15-32-35)8-7-22(26(16)28)34-27-20-12-18(5-6-21(20)29-14-31-27)33-25(36)9-4-17-2-3-17/h5-8,10-15,17H,2-3H2,1H3,(H,33,36)(H,29,31,34)
• InChIKey: WBDHPSUIZHPHRF-UHFFFAOYSA-N
• XLogP: 5.01
• 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	493.50
LogP ≤ 5	5.01
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-cyclopropyl-N-[4-[2-fluoro-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-cyclopropyl-N-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide (CID 162431883) is 3-cyclopropyl-N-[4-[2-fluoro-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-cyclopropyl-N-[4-[2-fluoro-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-cyclopropyl-N-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide is Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3ccc(NC(=O)C#CC4CC4)cc23)c1F.

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

The InChIKey is WBDHPSUIZHPHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O2/c1-16-23(37-19-10-11-35-24(13-19)30-15-32-35)8-7-22(26(16)28)34-27-20-12-18(5-6-21(20)29-14-31-27)33-25(36)9-4-17-2-3-17/h5-8,10-15,17H,2-3H2,1H3,(H,33,36)(H,29,31,34).

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

3-cyclopropyl-N-[4-[2-fluoro-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 493.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-N-[4-[2-fluoro-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 162431883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).