4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol

C26H26N6O2S — CID 153459217

About 4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol

4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol (PubChem CID 153459217) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol
• PubChem CID: 153459217
• Molecular Formula: C26H26N6O2S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.18
• IUPAC Name: 4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol
• SMILES: C#Cc1cnn2c(-c3cc(NC4COC4)c(-c4nnc(C5CCC(C)(O)CC5)s4)cn3)ccc2c1
• InChI: InChI=1S/C26H26N6O2S/c1-3-16-10-19-4-5-23(32(19)28-12-16)22-11-21(29-18-14-34-15-18)20(13-27-22)25-31-30-24(35-25)17-6-8-26(2,33)9-7-17/h1,4-5,10-13,17-18,33H,6-9,14-15H2,2H3,(H,27,29)
• InChIKey: ZJYYZEYCINXSDQ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol?

The IUPAC name of 4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol (CID 153459217) is 4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol.

What is the SMILES notation for 4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol?

The canonical SMILES for 4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol is C#Cc1cnn2c(-c3cc(NC4COC4)c(-c4nnc(C5CCC(C)(O)CC5)s4)cn3)ccc2c1.

What is the InChIKey of 4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol?

The InChIKey is ZJYYZEYCINXSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-3-16-10-19-4-5-23(32(19)28-12-16)22-11-21(29-18-14-34-15-18)20(13-27-22)25-31-30-24(35-25)17-6-8-26(2,33)9-7-17/h1,4-5,10-13,17-18,33H,6-9,14-15H2,2H3,(H,27,29).

What are the key properties of 4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol?

4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol has a molecular weight of 486.60 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 153459217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).