8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one

C28H31N7O — CID 89388423

IUPAC8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one
SMILESC=CCn1nc(-c2ccccc2)c2nc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)ncc2c1=O
InChIInChI=1S/C28H31N7O/c1-4-14-35-27(36)24-19-29-28(31-26(24)25(32-35)21-8-6-5-7-9-21)30-22-10-12-23(13-11-22)34-17-15-33(16-18-34)20(2)3/h4-13,19-20H,1,14-18H2,2-3H3,(H,29,30,31)
InChIKeyIDFVEJGTHNQZBV-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.31
Rot. Bonds7

About 8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one

8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one (PubChem CID 89388423) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one
PubChem CID89388423
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one
SMILESC=CCn1nc(-c2ccccc2)c2nc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)ncc2c1=O
InChIInChI=1S/C28H31N7O/c1-4-14-35-27(36)24-19-29-28(31-26(24)25(32-35)21-8-6-5-7-9-21)30-22-10-12-23(13-11-22)34-17-15-33(16-18-34)20(2)3/h4-13,19-20H,1,14-18H2,2-3H3,(H,29,30,31)
InChIKeyIDFVEJGTHNQZBV-UHFFFAOYSA-N
XLogP4.31
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-oxopyrrolidin-1-yl)anilino]-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
CID 89388325
6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
CID 71223968
2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
CID 89388381
1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67171722
3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile
CID 71224573
6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one
CID 71223947
6-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 168756127
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
1-[6-[(1R)-1-hydroxyethyl]-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170974
6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170282667
6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 168755937
6-[4-(4-amino-4-methylpiperidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899242

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one (CID 89388423) is 8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one is C=CCn1nc(-c2ccccc2)c2nc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)ncc2c1=O.
What is the InChIKey of 8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one?
The InChIKey is IDFVEJGTHNQZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-4-14-35-27(36)24-19-29-28(31-26(24)25(32-35)21-8-6-5-7-9-21)30-22-10-12-23(13-11-22)34-17-15-33(16-18-34)20(2)3/h4-13,19-20H,1,14-18H2,2-3H3,(H,29,30,31).
What are the key properties of 8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one?
8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one has a molecular weight of 481.60 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 89388423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).