8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid

C31H23F4N7O3 — CID 117078496

About 8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid

8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078496) has the molecular formula C31H23F4N7O3 and a molecular weight of 617.56 g/mol. Its IUPAC name is 8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117078496
• Molecular Formula: C31H23F4N7O3
• Molecular Weight: 617.56 g/mol
• Exact Mass: 617.18
• IUPAC Name: 8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(-c6ccc(C)nc6)n5)cc4)nc23)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H22FN7O.C2HF3O2/c1-18-6-7-21(16-31-18)28-33-17-37(36-28)23-11-9-22(10-12-23)34-29-32-15-20-4-3-5-24(27(20)35-29)19-8-13-26(38-2)25(30)14-19;3-2(4,5)1(6)7/h3-17H,1-2H3,(H,32,34,35);(H,6,7)
• InChIKey: MEQMLOHNWRSMNH-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.56
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 117078496) is 8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid is COc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(-c6ccc(C)nc6)n5)cc4)nc23)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is MEQMLOHNWRSMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN7O.C2HF3O2/c1-18-6-7-21(16-31-18)28-33-17-37(36-28)23-11-9-22(10-12-23)34-29-32-15-20-4-3-5-24(27(20)35-29)19-8-13-26(38-2)25(30)14-19;3-2(4,5)1(6)7/h3-17H,1-2H3,(H,32,34,35);(H,6,7).

What are the key properties of 8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid?

8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 617.56 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).