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

C₃₁H₂₂F₆N₈O₄ — CID 117078512

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

8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117078512) has the molecular formula C₃₁H₂₂F₆N₈O₄ and a molecular weight of 684.56 g/mol. Its IUPAC name is 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117078512
• Molecular Formula: C₃₁H₂₂F₆N₈O₄
• Molecular Weight: 684.56 g/mol
• Exact Mass: 684.17
• IUPAC Name: 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H20N8.2C2HF3O2/c1-18-8-9-19(15-29-18)23-6-4-5-20-16-30-27(33-25(20)23)32-21-10-12-22(13-11-21)35-17-31-26(34-35)24-7-2-3-14-28-24;2*3-2(4,5)1(6)7/h2-17H,1H3,(H,30,32,33);2*(H,6,7)
• InChIKey: CTYVFAOCAIVVGN-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 168.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.56
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 117078512) is 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is CTYVFAOCAIVVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8.2C2HF3O2/c1-18-8-9-19(15-29-18)23-6-4-5-20-16-30-27(33-25(20)23)32-21-10-12-22(13-11-21)35-17-31-26(34-35)24-7-2-3-14-28-24;2*3-2(4,5)1(6)7/h2-17H,1H3,(H,30,32,33);2*(H,6,7).

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

8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 684.56 g/mol, XLogP of 6.65, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117078512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117078512 — identifiers, structure, computed properties (public domain)

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