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

C21H19F2N5OS — CID 126496348

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol
SMILESCc1nnc2sc(C(O)NCc3ccc(-c4ccc(F)nc4F)cc3)c(N)c2c1C
InChIInChI=1S/C21H19F2N5OS/c1-10-11(2)27-28-21-16(10)17(24)18(30-21)20(29)25-9-12-3-5-13(6-4-12)14-7-8-15(22)26-19(14)23/h3-8,20,25,29H,9,24H2,1-2H3
InChIKeyRQYFKKPSCSHCJB-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.01
Rot. Bonds5

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

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol (PubChem CID 126496348) has the molecular formula C21H19F2N5OS and a molecular weight of 427.48 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol
PubChem CID126496348
Molecular FormulaC21H19F2N5OS
Molecular Weight427.48 g/mol
Exact Mass427.13
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol
SMILESCc1nnc2sc(C(O)NCc3ccc(-c4ccc(F)nc4F)cc3)c(N)c2c1C
InChIInChI=1S/C21H19F2N5OS/c1-10-11(2)27-28-21-16(10)17(24)18(30-21)20(29)25-9-12-3-5-13(6-4-12)14-7-8-15(22)26-19(14)23/h3-8,20,25,29H,9,24H2,1-2H3
InChIKeyRQYFKKPSCSHCJB-UHFFFAOYSA-N
XLogP4.01
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.01
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-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol (CID 126496348) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol is Cc1nnc2sc(C(O)NCc3ccc(-c4ccc(F)nc4F)cc3)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol?
The InChIKey is RQYFKKPSCSHCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5OS/c1-10-11(2)27-28-21-16(10)17(24)18(30-21)20(29)25-9-12-3-5-13(6-4-12)14-7-8-15(22)26-19(14)23/h3-8,20,25,29H,9,24H2,1-2H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol has a molecular weight of 427.48 g/mol, XLogP of 4.01, 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-(2,6-difluoro-3-pyridinyl)phenyl]methylamino]methanol is sourced from PubChem (CID 126496348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).