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

C16H16F2N4OS — CID 126496322

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(2,3-difluorophenyl)methylamino]methanol
SMILESCc1nnc2sc(C(O)NCc3cccc(F)c3F)c(N)c2c1C
InChIInChI=1S/C16H16F2N4OS/c1-7-8(2)21-22-16-11(7)13(19)14(24-16)15(23)20-6-9-4-3-5-10(17)12(9)18/h3-5,15,20,23H,6,19H2,1-2H3
InChIKeyGKRYRRWKBBMTNL-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.95
Rot. Bonds4

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

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(2,3-difluorophenyl)methylamino]methanol (PubChem CID 126496322) has the molecular formula C16H16F2N4OS and a molecular weight of 350.39 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(2,3-difluorophenyl)methylamino]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(2,3-difluorophenyl)methylamino]methanol
PubChem CID126496322
Molecular FormulaC16H16F2N4OS
Molecular Weight350.39 g/mol
Exact Mass350.10
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(2,3-difluorophenyl)methylamino]methanol
SMILESCc1nnc2sc(C(O)NCc3cccc(F)c3F)c(N)c2c1C
InChIInChI=1S/C16H16F2N4OS/c1-7-8(2)21-22-16-11(7)13(19)14(24-16)15(23)20-6-9-4-3-5-10(17)12(9)18/h3-5,15,20,23H,6,19H2,1-2H3
InChIKeyGKRYRRWKBBMTNL-UHFFFAOYSA-N
XLogP2.95
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-[(2,3-difluorophenyl)methylamino]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(2,3-difluorophenyl)methylamino]methanol (CID 126496322) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(2,3-difluorophenyl)methylamino]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(2,3-difluorophenyl)methylamino]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(2,3-difluorophenyl)methylamino]methanol is Cc1nnc2sc(C(O)NCc3cccc(F)c3F)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(2,3-difluorophenyl)methylamino]methanol?
The InChIKey is GKRYRRWKBBMTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4OS/c1-7-8(2)21-22-16-11(7)13(19)14(24-16)15(23)20-6-9-4-3-5-10(17)12(9)18/h3-5,15,20,23H,6,19H2,1-2H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(2,3-difluorophenyl)methylamino]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(2,3-difluorophenyl)methylamino]methanol has a molecular weight of 350.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[(2,3-difluorophenyl)methylamino]methanol is sourced from PubChem (CID 126496322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).