5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one

C23H21FN6O3S — CID 71603776

IUPAC5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(c4cccc(F)n4)CC3)c3csc(N)c3c2=O)cc1
InChIInChI=1S/C23H21FN6O3S/c1-33-15-7-5-14(6-8-15)30-22(31)19-16(13-34-21(19)25)20(27-30)23(32)29-11-9-28(10-12-29)18-4-2-3-17(24)26-18/h2-8,13H,9-12,25H2,1H3
InChIKeyBXYWDDMHXFFXEX-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.53
Rot. Bonds4

About 5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one

5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one (PubChem CID 71603776) has the molecular formula C23H21FN6O3S and a molecular weight of 480.53 g/mol. Its IUPAC name is 5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one
PubChem CID71603776
Molecular FormulaC23H21FN6O3S
Molecular Weight480.53 g/mol
Exact Mass480.14
IUPAC Name5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(c4cccc(F)n4)CC3)c3csc(N)c3c2=O)cc1
InChIInChI=1S/C23H21FN6O3S/c1-33-15-7-5-14(6-8-15)30-22(31)19-16(13-34-21(19)25)20(27-30)23(32)29-11-9-28(10-12-29)18-4-2-3-17(24)26-18/h2-8,13H,9-12,25H2,1H3
InChIKeyBXYWDDMHXFFXEX-UHFFFAOYSA-N
XLogP2.53
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one with MolForge

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Launch Full Analysis

Related Compounds

[5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazin-1-yl]carbamic acid
CID 22112742
4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
CID 5130604
ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71603592
4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 38574233
5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide
CID 6026852
5-amino-3-(6-fluoro-3-pyridinyl)-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide
CID 71603402
5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid
CID 123580805
1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20856060
3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 46254771
ethyl 5-amino-3-[4-(methylamino)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71238798
2-(4-methoxyphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 53008450
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 171630980

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one?
The IUPAC name of 5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one (CID 71603776) is 5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one is COc1ccc(-n2nc(C(=O)N3CCN(c4cccc(F)n4)CC3)c3csc(N)c3c2=O)cc1.
What is the InChIKey of 5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one?
The InChIKey is BXYWDDMHXFFXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3S/c1-33-15-7-5-14(6-8-15)30-22(31)19-16(13-34-21(19)25)20(27-30)23(32)29-11-9-28(10-12-29)18-4-2-3-17(24)26-18/h2-8,13H,9-12,25H2,1H3.
What are the key properties of 5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one?
5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one has a molecular weight of 480.53 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-(6-fluoro-2-pyridinyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one is sourced from PubChem (CID 71603776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).