2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine

C₅₃H₄₁FN₁₀O — CID 158711113

About 2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine

2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine (PubChem CID 158711113) has the molecular formula C₅₃H₄₁FN₁₀O and a molecular weight of 852.98 g/mol. Its IUPAC name is 2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine
• PubChem CID: 158711113
• Molecular Formula: C₅₃H₄₁FN₁₀O
• Molecular Weight: 852.98 g/mol
• Exact Mass: 852.34
• IUPAC Name: 2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine
• SMILES: Cc1coc(C)c1-c1nc(NCc2ccccn2)c2c(-c3cccc(F)c3)cccc2n1.c1ccc(-c2cccc3nc(-c4cnc5[nH]ccc5c4)nc(NCc4ccccn4)c23)cc1
• InChI: InChI=1S/C27H20N6.C26H21FN4O/c1-2-7-18(8-3-1)22-10-6-11-23-24(22)27(31-17-21-9-4-5-13-28-21)33-26(32-23)20-15-19-12-14-29-25(19)30-16-20;1-16-15-32-17(2)23(16)26-30-22-11-6-10-21(18-7-5-8-19(27)13-18)24(22)25(31-26)29-14-20-9-3-4-12-28-20/h1-16H,17H2,(H,29,30)(H,31,32,33);3-13,15H,14H2,1-2H3,(H,29,30,31)
• InChIKey: IISPDPBILXOMRU-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 143.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.98
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine?

The IUPAC name of 2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine (CID 158711113) is 2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine.

What is the SMILES notation for 2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine?

The canonical SMILES for 2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine is Cc1coc(C)c1-c1nc(NCc2ccccn2)c2c(-c3cccc(F)c3)cccc2n1.c1ccc(-c2cccc3nc(-c4cnc5[nH]ccc5c4)nc(NCc4ccccn4)c23)cc1.

What is the InChIKey of 2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine?

The InChIKey is IISPDPBILXOMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6.C26H21FN4O/c1-2-7-18(8-3-1)22-10-6-11-23-24(22)27(31-17-21-9-4-5-13-28-21)33-26(32-23)20-15-19-12-14-29-25(19)30-16-20;1-16-15-32-17(2)23(16)26-30-22-11-6-10-21(18-7-5-8-19(27)13-18)24(22)25(31-26)29-14-20-9-3-4-12-28-20/h1-16H,17H2,(H,29,30)(H,31,32,33);3-13,15H,14H2,1-2H3,(H,29,30,31).

What are the key properties of 2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine?

2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine has a molecular weight of 852.98 g/mol, XLogP of 12.17, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine is sourced from PubChem (CID 158711113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158711113 — identifiers, structure, computed properties (public domain)

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