3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide

C20H22F2N6O3S — CID 162569962

About 3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide

3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide (PubChem CID 162569962) has the molecular formula C20H22F2N6O3S and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide
• PubChem CID: 162569962
• Molecular Formula: C20H22F2N6O3S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.14
• IUPAC Name: 3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide
• SMILES: Cc1nnc2sc(C(O)NC3CN(C(=O)Nc4ccc(OC(F)F)cc4)C3)c(N)c2c1C
• InChI: InChI=1S/C20H22F2N6O3S/c1-9-10(2)26-27-18-14(9)15(23)16(32-18)17(29)24-12-7-28(8-12)20(30)25-11-3-5-13(6-4-11)31-19(21)22/h3-6,12,17,19,24,29H,7-8,23H2,1-2H3,(H,25,30)
• InChIKey: YSNOHRUQUPRAQN-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 125.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide?

The IUPAC name of 3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide (CID 162569962) is 3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide.

What is the SMILES notation for 3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide?

The canonical SMILES for 3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide is Cc1nnc2sc(C(O)NC3CN(C(=O)Nc4ccc(OC(F)F)cc4)C3)c(N)c2c1C.

What is the InChIKey of 3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide?

The InChIKey is YSNOHRUQUPRAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O3S/c1-9-10(2)26-27-18-14(9)15(23)16(32-18)17(29)24-12-7-28(8-12)20(30)25-11-3-5-13(6-4-11)31-19(21)22/h3-6,12,17,19,24,29H,7-8,23H2,1-2H3,(H,25,30).

What are the key properties of 3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide?

3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]-N-[4-(difluoromethoxy)phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 162569962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).