2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid

C25H24ClFN6O2 — CID 146470052

About 2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid

2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid (PubChem CID 146470052) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is 2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 146470052
• Molecular Formula: C25H24ClFN6O2
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.16
• IUPAC Name: 2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid
• SMILES: CC(C)(C#Cc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N)N1CC2(CN(C(=O)O)C2)C1
• InChI: InChI=1S/C25H24ClFN6O2/c1-24(2,33-12-25(13-33)10-32(11-25)23(34)35)7-6-15-8-20-16(9-18(15)28)22(30-14-29-20)31-19-5-3-4-17(26)21(19)27/h3-5,8-9,14H,10-13,28H2,1-2H3,(H,34,35)(H,29,30,31)
• InChIKey: WWRINYPABKMSFN-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.96
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid (CID 146470052) is 2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid is CC(C)(C#Cc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N)N1CC2(CN(C(=O)O)C2)C1.

What is the InChIKey of 2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid?

The InChIKey is WWRINYPABKMSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c1-24(2,33-12-25(13-33)10-32(11-25)23(34)35)7-6-15-8-20-16(9-18(15)28)22(30-14-29-20)31-19-5-3-4-17(26)21(19)27/h3-5,8-9,14H,10-13,28H2,1-2H3,(H,34,35)(H,29,30,31).

What are the key properties of 2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid?

2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid has a molecular weight of 494.96 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-amino-4-(3-chloro-2-fluoroanilino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-2,6-diazaspiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 146470052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).