7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid

C28H22F3N9O2 — CID 117078516

About 7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid

7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078516) has the molecular formula C28H22F3N9O2 and a molecular weight of 573.54 g/mol. Its IUPAC name is 7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117078516
• Molecular Formula: C28H22F3N9O2
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.18
• IUPAC Name: 7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(-c2ncn(-c3ccc(Nc4ncc5ccc(-c6cnn(C)c6)cc5n4)cc3)n2)ccn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H21N9.C2HF3O2/c1-17-11-19(9-10-27-17)25-29-16-35(33-25)23-7-5-22(6-8-23)31-26-28-13-20-4-3-18(12-24(20)32-26)21-14-30-34(2)15-21;3-2(4,5)1(6)7/h3-16H,1-2H3,(H,28,31,32);(H,6,7)
• InChIKey: AKJZHWGTPZNZBZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 136.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 117078516) is 7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid is Cc1cc(-c2ncn(-c3ccc(Nc4ncc5ccc(-c6cnn(C)c6)cc5n4)cc3)n2)ccn1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is AKJZHWGTPZNZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N9.C2HF3O2/c1-17-11-19(9-10-27-17)25-29-16-35(33-25)23-7-5-22(6-8-23)31-26-28-13-20-4-3-18(12-24(20)32-26)21-14-30-34(2)15-21;3-2(4,5)1(6)7/h3-16H,1-2H3,(H,28,31,32);(H,6,7).

What are the key properties of 7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid?

7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 573.54 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).