2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one

C23H20N6O2S — CID 89388325

IUPAC2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
SMILESC=CCn1nc(-c2cccs2)c2nc(Nc3ccc(N4CCCC4=O)cc3)ncc2c1=O
InChIInChI=1S/C23H20N6O2S/c1-2-11-29-22(31)17-14-24-23(26-20(17)21(27-29)18-5-4-13-32-18)25-15-7-9-16(10-8-15)28-12-3-6-19(28)30/h2,4-5,7-10,13-14H,1,3,6,11-12H2,(H,24,25,26)
InChIKeyMBXICTKLUAUBDJ-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.97
Rot. Bonds6

About 2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one

2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one (PubChem CID 89388325) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
PubChem CID89388325
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
SMILESC=CCn1nc(-c2cccs2)c2nc(Nc3ccc(N4CCCC4=O)cc3)ncc2c1=O
InChIInChI=1S/C23H20N6O2S/c1-2-11-29-22(31)17-14-24-23(26-20(17)21(27-29)18-5-4-13-32-18)25-15-7-9-16(10-8-15)28-12-3-6-19(28)30/h2,4-5,7-10,13-14H,1,3,6,11-12H2,(H,24,25,26)
InChIKeyMBXICTKLUAUBDJ-UHFFFAOYSA-N
XLogP3.97
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
CID 89388381
6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
CID 71223968
1-[4-(thiophen-2-ylmethylamino)phenyl]pyrrolidin-2-one
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CID 9265979
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
CID 18277135
N-[4-(2-oxopyrrolidin-1-yl)phenyl]thiophene-2-sulfonamide
CID 7635774
N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 70880348
4-(2-oxopyrrolidin-1-yl)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
CID 60551651
5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 171547324
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(thiophene-2-carbonyl)benzamide
CID 38715443
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[6-(2-fluoropyrimidin-5-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170282477

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one (CID 89388325) is 2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one is C=CCn1nc(-c2cccs2)c2nc(Nc3ccc(N4CCCC4=O)cc3)ncc2c1=O.
What is the InChIKey of 2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one?
The InChIKey is MBXICTKLUAUBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-2-11-29-22(31)17-14-24-23(26-20(17)21(27-29)18-5-4-13-32-18)25-15-7-9-16(10-8-15)28-12-3-6-19(28)30/h2,4-5,7-10,13-14H,1,3,6,11-12H2,(H,24,25,26).
What are the key properties of 2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one?
2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one has a molecular weight of 444.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 89388325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).