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

C28H25F3N8O4 — CID 117078316

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

7-(6-methoxy-3-pyridinyl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078316) has the molecular formula C28H25F3N8O4 and a molecular weight of 594.55 g/mol. Its IUPAC name is 7-(6-methoxy-3-pyridinyl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-(6-methoxy-3-pyridinyl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117078316
• Molecular Formula: C28H25F3N8O4
• Molecular Weight: 594.55 g/mol
• Exact Mass: 594.20
• IUPAC Name: 7-(6-methoxy-3-pyridinyl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H24N8O2.C2HF3O2/c1-35-24-9-4-19(15-27-24)18-2-3-20-16-28-25(31-23(20)14-18)30-21-5-7-22(8-6-21)34-17-29-26(32-34)33-10-12-36-13-11-33;3-2(4,5)1(6)7/h2-9,14-17H,10-13H2,1H3,(H,28,30,31);(H,6,7)
• InChIKey: CLAKUOFQHMCRSJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 140.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 7-(6-methoxy-3-pyridinyl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 117078316) is 7-(6-methoxy-3-pyridinyl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 7-(6-methoxy-3-pyridinyl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)cn1.O=C(O)C(F)(F)F.

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

The InChIKey is CLAKUOFQHMCRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O2.C2HF3O2/c1-35-24-9-4-19(15-27-24)18-2-3-20-16-28-25(31-23(20)14-18)30-21-5-7-22(8-6-21)34-17-29-26(32-34)33-10-12-36-13-11-33;3-2(4,5)1(6)7/h2-9,14-17H,10-13H2,1H3,(H,28,30,31);(H,6,7).

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

7-(6-methoxy-3-pyridinyl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 594.55 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(6-methoxy-3-pyridinyl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).