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

C21H20FN5OS — CID 134502887

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol
SMILESCc1nnc2sc(C(O)NCc3ccc(-c4cccnc4F)cc3)c(N)c2c1C
InChIInChI=1S/C21H20FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9,20,25,28H,10,23H2,1-2H3
InChIKeyPAJPCRHAJNFXEW-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.87
Rot. Bonds5

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

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol (PubChem CID 134502887) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol
PubChem CID134502887
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol
SMILESCc1nnc2sc(C(O)NCc3ccc(-c4cccnc4F)cc3)c(N)c2c1C
InChIInChI=1S/C21H20FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9,20,25,28H,10,23H2,1-2H3
InChIKeyPAJPCRHAJNFXEW-UHFFFAOYSA-N
XLogP3.87
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol (CID 134502887) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol is Cc1nnc2sc(C(O)NCc3ccc(-c4cccnc4F)cc3)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol?
The InChIKey is PAJPCRHAJNFXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9,20,25,28H,10,23H2,1-2H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol has a molecular weight of 409.49 g/mol, XLogP of 3.87, 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)-[[4-(2-fluoro-3-pyridinyl)phenyl]methylamino]methanol is sourced from PubChem (CID 134502887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).