5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C28H21F4N9O2 — CID 86300957

About 5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 86300957) has the molecular formula C28H21F4N9O2 and a molecular weight of 591.53 g/mol. Its IUPAC name is 5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 86300957
• Molecular Formula: C28H21F4N9O2
• Molecular Weight: 591.53 g/mol
• Exact Mass: 591.18
• IUPAC Name: 5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Fc1cnc(Nc2ccc(-c3ccc4nc5c(n4c3)CCNC5)cc2)nc1-c1cnc2cccnn12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H20FN9.C2HF3O2/c27-19-12-30-26(34-25(19)22-14-29-23-2-1-10-31-36(22)23)32-18-6-3-16(4-7-18)17-5-8-24-33-20-13-28-11-9-21(20)35(24)15-17;3-2(4,5)1(6)7/h1-8,10,12,14-15,28H,9,11,13H2,(H,30,32,34);(H,6,7)
• InChIKey: TYYBUSFZNMZAFU-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.53
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 86300957) is 5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Fc1cnc(Nc2ccc(-c3ccc4nc5c(n4c3)CCNC5)cc2)nc1-c1cnc2cccnn12.O=C(O)C(F)(F)F.

What is the InChIKey of 5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is TYYBUSFZNMZAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN9.C2HF3O2/c27-19-12-30-26(34-25(19)22-14-29-23-2-1-10-31-36(22)23)32-18-6-3-16(4-7-18)17-5-8-24-33-20-13-28-11-9-21(20)35(24)15-17;3-2(4,5)1(6)7/h1-8,10,12,14-15,28H,9,11,13H2,(H,30,32,34);(H,6,7).

What are the key properties of 5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 591.53 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-imidazo[1,2-b]pyridazin-3-yl-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86300957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).