(1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine

C₂₃H₂₂BrF₂N₇ — CID 142446462

About (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine

(1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (PubChem CID 142446462) has the molecular formula C₂₃H₂₂BrF₂N₇ and a molecular weight of 514.38 g/mol. Its IUPAC name is (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine.

Molecular Properties

• Compound Name: (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
• PubChem CID: 142446462
• Molecular Formula: C₂₃H₂₂BrF₂N₇
• Molecular Weight: 514.38 g/mol
• Exact Mass: 513.11
• IUPAC Name: (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
• SMILES: C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(F)cnn4cc(Br)cc34)CC2)nc1
• InChI: InChI=1S/C23H22BrF2N7/c1-23(27,15-2-4-18(25)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(26)13-30-33-14-17(24)10-20(21)33/h2-5,10-14H,6-9,27H2,1H3/t23-/m0/s1
• InChIKey: XNSGHCPMCQLCQZ-QHCPKHFHSA-N
• XLogP: 3.71
• TPSA: 75.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.38
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?

The IUPAC name of (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (CID 142446462) is (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine.

What is the SMILES notation for (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?

The canonical SMILES for (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(F)cnn4cc(Br)cc34)CC2)nc1.

What is the InChIKey of (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?

The InChIKey is XNSGHCPMCQLCQZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22BrF2N7/c1-23(27,15-2-4-18(25)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(26)13-30-33-14-17(24)10-20(21)33/h2-5,10-14H,6-9,27H2,1H3/t23-/m0/s1.

What are the key properties of (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?

(1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine has a molecular weight of 514.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 142446462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142446462 — identifiers, structure, computed properties (public domain)

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