(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol

C20H25N5O2S — CID 126496341

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol
SMILESCOc1ccc(CNC2CN(C(O)c3sc4nnc(C)c(C)c4c3N)C2)cc1
InChIInChI=1S/C20H25N5O2S/c1-11-12(2)23-24-19-16(11)17(21)18(28-19)20(26)25-9-14(10-25)22-8-13-4-6-15(27-3)7-5-13/h4-7,14,20,22,26H,8-10,21H2,1-3H3
InChIKeyHXTUWKQTNQUBFV-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.36
Rot. Bonds6

About (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol (PubChem CID 126496341) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol
PubChem CID126496341
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol
SMILESCOc1ccc(CNC2CN(C(O)c3sc4nnc(C)c(C)c4c3N)C2)cc1
InChIInChI=1S/C20H25N5O2S/c1-11-12(2)23-24-19-16(11)17(21)18(28-19)20(26)25-9-14(10-25)22-8-13-4-6-15(27-3)7-5-13/h4-7,14,20,22,26H,8-10,21H2,1-3H3
InChIKeyHXTUWKQTNQUBFV-UHFFFAOYSA-N
XLogP2.36
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol (CID 126496341) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol is COc1ccc(CNC2CN(C(O)c3sc4nnc(C)c(C)c4c3N)C2)cc1.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol?
The InChIKey is HXTUWKQTNQUBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-11-12(2)23-24-19-16(11)17(21)18(28-19)20(26)25-9-14(10-25)22-8-13-4-6-15(27-3)7-5-13/h4-7,14,20,22,26H,8-10,21H2,1-3H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol has a molecular weight of 399.52 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-methoxyphenyl)methylamino]azetidin-1-yl]methanol is sourced from PubChem (CID 126496341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).