[3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]azetidin-1-yl]-(4-fluorophenyl)methanone

C19H20FN5O2S — CID 123699142

IUPAC[3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]azetidin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1nnc2sc(C(O)NC3CN(C(=O)c4ccc(F)cc4)C3)c(N)c2c1C
InChIInChI=1S/C19H20FN5O2S/c1-9-10(2)23-24-18-14(9)15(21)16(28-18)17(26)22-13-7-25(8-13)19(27)11-3-5-12(20)6-4-11/h3-6,13,17,22,26H,7-8,21H2,1-2H3
InChIKeyRCMGVOZHFMZFFQ-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.13
Rot. Bonds4

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

[3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]azetidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 123699142) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]azetidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]azetidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID123699142
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name[3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]azetidin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1nnc2sc(C(O)NC3CN(C(=O)c4ccc(F)cc4)C3)c(N)c2c1C
InChIInChI=1S/C19H20FN5O2S/c1-9-10(2)23-24-18-14(9)15(21)16(28-18)17(26)22-13-7-25(8-13)19(27)11-3-5-12(20)6-4-11/h3-6,13,17,22,26H,7-8,21H2,1-2H3
InChIKeyRCMGVOZHFMZFFQ-UHFFFAOYSA-N
XLogP2.13
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.13
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 [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]azetidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]azetidin-1-yl]-(4-fluorophenyl)methanone (CID 123699142) is [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]azetidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]azetidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]azetidin-1-yl]-(4-fluorophenyl)methanone is Cc1nnc2sc(C(O)NC3CN(C(=O)c4ccc(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]azetidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is RCMGVOZHFMZFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-9-10(2)23-24-18-14(9)15(21)16(28-18)17(26)22-13-7-25(8-13)19(27)11-3-5-12(20)6-4-11/h3-6,13,17,22,26H,7-8,21H2,1-2H3.
What are the key properties of [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]azetidin-1-yl]-(4-fluorophenyl)methanone?
[3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]azetidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 401.47 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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]azetidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 123699142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).