(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol

C19H22FN5OS — CID 126496522

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol
SMILESCc1nnc2sc(C(O)NC3CCN(c4ccc(F)cc4)C3)c(N)c2c1C
InChIInChI=1S/C19H22FN5OS/c1-10-11(2)23-24-19-15(10)16(21)17(27-19)18(26)22-13-7-8-25(9-13)14-5-3-12(20)4-6-14/h3-6,13,18,22,26H,7-9,21H2,1-2H3
InChIKeyCRIWTYLOESEMNO-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.89
Rot. Bonds4

About (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol (PubChem CID 126496522) has the molecular formula C19H22FN5OS and a molecular weight of 387.48 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol
PubChem CID126496522
Molecular FormulaC19H22FN5OS
Molecular Weight387.48 g/mol
Exact Mass387.15
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol
SMILESCc1nnc2sc(C(O)NC3CCN(c4ccc(F)cc4)C3)c(N)c2c1C
InChIInChI=1S/C19H22FN5OS/c1-10-11(2)23-24-19-15(10)16(21)17(27-19)18(26)22-13-7-8-25(9-13)14-5-3-12(20)4-6-14/h3-6,13,18,22,26H,7-9,21H2,1-2H3
InChIKeyCRIWTYLOESEMNO-UHFFFAOYSA-N
XLogP2.89
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.89
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)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol (CID 126496522) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol is Cc1nnc2sc(C(O)NC3CCN(c4ccc(F)cc4)C3)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol?
The InChIKey is CRIWTYLOESEMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5OS/c1-10-11(2)23-24-19-15(10)16(21)17(27-19)18(26)22-13-7-8-25(9-13)14-5-3-12(20)4-6-14/h3-6,13,18,22,26H,7-9,21H2,1-2H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol has a molecular weight of 387.48 g/mol, XLogP of 2.89, 4 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)-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]methanol is sourced from PubChem (CID 126496522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).