(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol

C17H19FN4O2S — CID 126496375

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol
SMILESCOc1ccc(CNC(O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIInChI=1S/C17H19FN4O2S/c1-8-9(2)21-22-17-13(8)14(19)15(25-17)16(23)20-7-10-4-5-12(24-3)11(18)6-10/h4-6,16,20,23H,7,19H2,1-3H3
InChIKeyZDQDFVAPRJVVMN-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.82
Rot. Bonds5

About (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol (PubChem CID 126496375) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol
PubChem CID126496375
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol
SMILESCOc1ccc(CNC(O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIInChI=1S/C17H19FN4O2S/c1-8-9(2)21-22-17-13(8)14(19)15(25-17)16(23)20-7-10-4-5-12(24-3)11(18)6-10/h4-6,16,20,23H,7,19H2,1-3H3
InChIKeyZDQDFVAPRJVVMN-UHFFFAOYSA-N
XLogP2.82
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol (CID 126496375) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol is COc1ccc(CNC(O)c2sc3nnc(C)c(C)c3c2N)cc1F.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol?
The InChIKey is ZDQDFVAPRJVVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c1-8-9(2)21-22-17-13(8)14(19)15(25-17)16(23)20-7-10-4-5-12(24-3)11(18)6-10/h4-6,16,20,23H,7,19H2,1-3H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol has a molecular weight of 362.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(3-fluoro-4-methoxyphenyl)methylamino]methanol is sourced from PubChem (CID 126496375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).