N-[7-[2-(dimethylamino)ethoxy]-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-ynamide

C29H27FN8O3 — CID 162431604

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

N-[7-[2-(dimethylamino)ethoxy]-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-ynamide (PubChem CID 162431604) has the molecular formula C29H27FN8O3 and a molecular weight of 554.59 g/mol. Its IUPAC name is N-[7-[2-(dimethylamino)ethoxy]-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-ynamide.

Molecular Properties

• Compound Name: N-[7-[2-(dimethylamino)ethoxy]-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-ynamide
• PubChem CID: 162431604
• Molecular Formula: C29H27FN8O3
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.22
• IUPAC Name: N-[7-[2-(dimethylamino)ethoxy]-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-ynamide
• SMILES: CC#CC(=O)Nc1cc2c(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3F)ncnc2cc1OCCN(C)C
• InChI: InChI=1S/C29H27FN8O3/c1-5-6-28(39)35-24-13-20-22(15-26(24)40-10-9-37(3)4)31-16-33-29(20)36-23-11-18(2)25(14-21(23)30)41-19-7-8-38-27(12-19)32-17-34-38/h7-8,11-17H,9-10H2,1-4H3,(H,35,39)(H,31,33,36)
• InChIKey: OIVIFYMAMUDGCD-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[7-[2-(dimethylamino)ethoxy]-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-ynamide (CID 162431604) is N-[7-[2-(dimethylamino)ethoxy]-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-ynamide.

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

The canonical SMILES for N-[7-[2-(dimethylamino)ethoxy]-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-ynamide is CC#CC(=O)Nc1cc2c(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3F)ncnc2cc1OCCN(C)C.

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

The InChIKey is OIVIFYMAMUDGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O3/c1-5-6-28(39)35-24-13-20-22(15-26(24)40-10-9-37(3)4)31-16-33-29(20)36-23-11-18(2)25(14-21(23)30)41-19-7-8-38-27(12-19)32-17-34-38/h7-8,11-17H,9-10H2,1-4H3,(H,35,39)(H,31,33,36).

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

N-[7-[2-(dimethylamino)ethoxy]-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-ynamide has a molecular weight of 554.59 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-(dimethylamino)ethoxy]-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-ynamide is sourced from PubChem (CID 162431604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).