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

C28H30F2N6O3 — CID 123694194

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

3-[4-[7-[[4-(3-amino-4-hydroxy-4,5-dimethylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol (PubChem CID 123694194) has the molecular formula C28H30F2N6O3 and a molecular weight of 536.58 g/mol. Its IUPAC name is 3-[4-[7-[[4-(3-amino-4-hydroxy-4,5-dimethylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol.

Molecular Properties

• Compound Name: 3-[4-[7-[[4-(3-amino-4-hydroxy-4,5-dimethylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol
• PubChem CID: 123694194
• Molecular Formula: C28H30F2N6O3
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.23
• IUPAC Name: 3-[4-[7-[[4-(3-amino-4-hydroxy-4,5-dimethylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol
• SMILES: CC1CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)COC5)cc4F)nn23)CC(N)C1(C)O
• InChI: InChI=1S/C28H30F2N6O3/c1-15-7-16(8-24(31)27(15,2)37)19-5-6-32-12-23(19)34-26-33-11-18-3-4-22(35-36(18)26)25-20(29)9-17(10-21(25)30)28(38)13-39-14-28/h3-6,9-12,15-16,24,37-38H,7-8,13-14,31H2,1-2H3,(H,33,34)
• InChIKey: KMHYMBJFXXZXEW-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 130.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-[7-[[4-(3-amino-4-hydroxy-4,5-dimethylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol (CID 123694194) is 3-[4-[7-[[4-(3-amino-4-hydroxy-4,5-dimethylcyclohexyl)-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-(3-amino-4-hydroxy-4,5-dimethylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol?

The canonical SMILES for 3-[4-[7-[[4-(3-amino-4-hydroxy-4,5-dimethylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol is CC1CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)COC5)cc4F)nn23)CC(N)C1(C)O.

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

The InChIKey is KMHYMBJFXXZXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O3/c1-15-7-16(8-24(31)27(15,2)37)19-5-6-32-12-23(19)34-26-33-11-18-3-4-22(35-36(18)26)25-20(29)9-17(10-21(25)30)28(38)13-39-14-28/h3-6,9-12,15-16,24,37-38H,7-8,13-14,31H2,1-2H3,(H,33,34).

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

3-[4-[7-[[4-(3-amino-4-hydroxy-4,5-dimethylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol has a molecular weight of 536.58 g/mol, XLogP of 3.62, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-[[4-(3-amino-4-hydroxy-4,5-dimethylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol is sourced from PubChem (CID 123694194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).