4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane

C46H41BrF2N12 — CID 167626790

About 4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane

4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane (PubChem CID 167626790) has the molecular formula C46H41BrF2N12 and a molecular weight of 879.82 g/mol. Its IUPAC name is 4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane.

Molecular Properties

• Compound Name: 4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane
• PubChem CID: 167626790
• Molecular Formula: C46H41BrF2N12
• Molecular Weight: 879.82 g/mol
• Exact Mass: 878.27
• IUPAC Name: 4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane
• SMILES: C#CC1CC1.Nc1cc2c(cc1F)c(N1CCCc3c(C#CC4CC4)cccc31)nc1nncn12.[H]/N=C/n1/c(=N/[H])nc(N2CCCc3c(Br)cccc32)c2cc(F)c(N)cc21
• InChI: InChI=1S/C23H19FN6.C18H16BrFN6.C5H6/c24-18-11-17-21(12-19(18)25)30-13-26-28-23(30)27-22(17)29-10-2-4-16-15(3-1-5-20(16)29)9-8-14-6-7-14;19-12-4-1-5-15-10(12)3-2-6-25(15)17-11-7-13(20)14(22)8-16(11)26(9-21)18(23)24-17;1-2-5-3-4-5/h1,3,5,11-14H,2,4,6-7,10,25H2;1,4-5,7-9,21,23H,2-3,6,22H2;1,5H,3-4H2/b;21-9+,23-18+
• InChIKey: NFIFAGHWCJEZPS-KMCIEMODSA-N
• XLogP: 8.41
• TPSA: 167.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.82
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane?

The IUPAC name of 4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane (CID 167626790) is 4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane.

What is the SMILES notation for 4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane?

The canonical SMILES for 4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane is C#CC1CC1.Nc1cc2c(cc1F)c(N1CCCc3c(C#CC4CC4)cccc31)nc1nncn12.[H]/N=C/n1/c(=N/[H])nc(N2CCCc3c(Br)cccc32)c2cc(F)c(N)cc21.

What is the InChIKey of 4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane?

The InChIKey is NFIFAGHWCJEZPS-KMCIEMODSA-N. The full InChI is InChI=1S/C23H19FN6.C18H16BrFN6.C5H6/c24-18-11-17-21(12-19(18)25)30-13-26-28-23(30)27-22(17)29-10-2-4-16-15(3-1-5-20(16)29)9-8-14-6-7-14;19-12-4-1-5-15-10(12)3-2-6-25(15)17-11-7-13(20)14(22)8-16(11)26(9-21)18(23)24-17;1-2-5-3-4-5/h1,3,5,11-14H,2,4,6-7,10,25H2;1,4-5,7-9,21,23H,2-3,6,22H2;1,5H,3-4H2/b;21-9+,23-18+;.

What are the key properties of 4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane?

4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane has a molecular weight of 879.82 g/mol, XLogP of 8.41, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-2-imino-1-methanimidoylquinazolin-7-amine;5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine;ethynylcyclopropane is sourced from PubChem (CID 167626790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).