N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

C28H22F3N9O3 — CID 117078508

About N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078508) has the molecular formula C28H22F3N9O3 and a molecular weight of 589.54 g/mol. Its IUPAC name is N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117078508
• Molecular Formula: C28H22F3N9O3
• Molecular Weight: 589.54 g/mol
• Exact Mass: 589.18
• IUPAC Name: N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2ncn(-c3ccc(Nc4ncc5ccc(-c6cnn(C)c6)cc5n4)cc3)n2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H21N9O.C2HF3O2/c1-34-15-20(14-30-34)17-3-4-18-12-28-26(32-23(18)11-17)31-21-6-8-22(9-7-21)35-16-29-25(33-35)19-5-10-24(36-2)27-13-19;3-2(4,5)1(6)7/h3-16H,1-2H3,(H,28,31,32);(H,6,7)
• InChIKey: UBXBBOFYYZEUGG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 145.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 117078508) is N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is COc1ccc(-c2ncn(-c3ccc(Nc4ncc5ccc(-c6cnn(C)c6)cc5n4)cc3)n2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is UBXBBOFYYZEUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N9O.C2HF3O2/c1-34-15-20(14-30-34)17-3-4-18-12-28-26(32-23(18)11-17)31-21-6-8-22(9-7-21)35-16-29-25(33-35)19-5-10-24(36-2)27-13-19;3-2(4,5)1(6)7/h3-16H,1-2H3,(H,28,31,32);(H,6,7).

What are the key properties of N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?

N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 589.54 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).