1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one

C21H20FN5O2S — CID 126496469

IUPAC1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one
SMILESCc1nnc2sc(C(O)NCc3ccc(-n4ccccc4=O)c(F)c3)c(N)c2c1C
InChIInChI=1S/C21H20FN5O2S/c1-11-12(2)25-26-21-17(11)18(23)19(30-21)20(29)24-10-13-6-7-15(14(22)9-13)27-8-4-3-5-16(27)28/h3-9,20,24,29H,10,23H2,1-2H3
InChIKeyWKTSNDWKBBNBQF-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.96
Rot. Bonds5

About 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one

1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one (PubChem CID 126496469) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one
PubChem CID126496469
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one
SMILESCc1nnc2sc(C(O)NCc3ccc(-n4ccccc4=O)c(F)c3)c(N)c2c1C
InChIInChI=1S/C21H20FN5O2S/c1-11-12(2)25-26-21-17(11)18(23)19(30-21)20(29)24-10-13-6-7-15(14(22)9-13)27-8-4-3-5-16(27)28/h3-9,20,24,29H,10,23H2,1-2H3
InChIKeyWKTSNDWKBBNBQF-UHFFFAOYSA-N
XLogP2.96
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one?
The IUPAC name of 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one (CID 126496469) is 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one.
What is the SMILES notation for 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one?
The canonical SMILES for 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one is Cc1nnc2sc(C(O)NCc3ccc(-n4ccccc4=O)c(F)c3)c(N)c2c1C.
What is the InChIKey of 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one?
The InChIKey is WKTSNDWKBBNBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-11-12(2)25-26-21-17(11)18(23)19(30-21)20(29)24-10-13-6-7-15(14(22)9-13)27-8-4-3-5-16(27)28/h3-9,20,24,29H,10,23H2,1-2H3.
What are the key properties of 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one?
1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one has a molecular weight of 425.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]-2-fluorophenyl]pyridin-2-one is sourced from PubChem (CID 126496469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).