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

C25H23N5OS — CID 126496321

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(4-isoquinolin-4-ylphenyl)methylamino]methanol
SMILESCc1nnc2sc(C(O)NCc3ccc(-c4cncc5ccccc45)cc3)c(N)c2c1C
InChIInChI=1S/C25H23N5OS/c1-14-15(2)29-30-25-21(14)22(26)23(32-25)24(31)28-11-16-7-9-17(10-8-16)20-13-27-12-18-5-3-4-6-19(18)20/h3-10,12-13,24,28,31H,11,26H2,1-2H3
InChIKeyJEISDHXEZZDOFE-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.89
Rot. Bonds5

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

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(4-isoquinolin-4-ylphenyl)methylamino]methanol (PubChem CID 126496321) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(4-isoquinolin-4-ylphenyl)methylamino]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(4-isoquinolin-4-ylphenyl)methylamino]methanol
PubChem CID126496321
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(4-isoquinolin-4-ylphenyl)methylamino]methanol
SMILESCc1nnc2sc(C(O)NCc3ccc(-c4cncc5ccccc45)cc3)c(N)c2c1C
InChIInChI=1S/C25H23N5OS/c1-14-15(2)29-30-25-21(14)22(26)23(32-25)24(31)28-11-16-7-9-17(10-8-16)20-13-27-12-18-5-3-4-6-19(18)20/h3-10,12-13,24,28,31H,11,26H2,1-2H3
InChIKeyJEISDHXEZZDOFE-UHFFFAOYSA-N
XLogP4.89
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.89
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)-[(4-isoquinolin-4-ylphenyl)methylamino]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(4-isoquinolin-4-ylphenyl)methylamino]methanol (CID 126496321) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(4-isoquinolin-4-ylphenyl)methylamino]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(4-isoquinolin-4-ylphenyl)methylamino]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(4-isoquinolin-4-ylphenyl)methylamino]methanol is Cc1nnc2sc(C(O)NCc3ccc(-c4cncc5ccccc45)cc3)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(4-isoquinolin-4-ylphenyl)methylamino]methanol?
The InChIKey is JEISDHXEZZDOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-14-15(2)29-30-25-21(14)22(26)23(32-25)24(31)28-11-16-7-9-17(10-8-16)20-13-27-12-18-5-3-4-6-19(18)20/h3-10,12-13,24,28,31H,11,26H2,1-2H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(4-isoquinolin-4-ylphenyl)methylamino]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(4-isoquinolin-4-ylphenyl)methylamino]methanol has a molecular weight of 441.56 g/mol, XLogP of 4.89, 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-isoquinolin-4-ylphenyl)methylamino]methanol is sourced from PubChem (CID 126496321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).