3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol

C27H26F2N6O2 — CID 123530916

About 3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol

3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol (PubChem CID 123530916) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol.

Molecular Properties

• Compound Name: 3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol
• PubChem CID: 123530916
• Molecular Formula: C27H26F2N6O2
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.21
• IUPAC Name: 3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol
• SMILES: CC1=CC(N)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)COC5)cc4F)nn23)C1
• InChI: InChI=1S/C27H26F2N6O2/c1-15-6-16(8-18(30)7-15)20-4-5-31-12-24(20)33-26-32-11-19-2-3-23(34-35(19)26)25-21(28)9-17(10-22(25)29)27(36)13-37-14-27/h2-5,7,9-12,16,18,36H,6,8,13-14,30H2,1H3,(H,32,33)
• InChIKey: ZJKFSALKHNVFFC-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 110.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol?

The IUPAC name of 3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol (CID 123530916) is 3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol.

What is the SMILES notation for 3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol?

The canonical SMILES for 3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol is CC1=CC(N)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)COC5)cc4F)nn23)C1.

What is the InChIKey of 3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol?

The InChIKey is ZJKFSALKHNVFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-15-6-16(8-18(30)7-15)20-4-5-31-12-24(20)33-26-32-11-19-2-3-23(34-35(19)26)25-21(28)9-17(10-22(25)29)27(36)13-37-14-27/h2-5,7,9-12,16,18,36H,6,8,13-14,30H2,1H3,(H,32,33).

What are the key properties of 3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol?

3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol has a molecular weight of 504.54 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-[[4-(5-amino-3-methylcyclohex-3-en-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol is sourced from PubChem (CID 123530916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).