3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile

C28H30N8O — CID 71224573

IUPAC3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n(CCC#N)nc(CCc5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C28H30N8O/c1-34-16-18-35(19-17-34)23-11-9-22(10-12-23)31-28-30-20-24-26(32-28)25(13-8-21-6-3-2-4-7-21)33-36(27(24)37)15-5-14-29/h2-4,6-7,9-12,20H,5,8,13,15-19H2,1H3,(H,30,31,32)
InChIKeyVYACOONAFPUEJU-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.38
Rot. Bonds8

About 3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile

3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile (PubChem CID 71224573) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile
PubChem CID71224573
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n(CCC#N)nc(CCc5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C28H30N8O/c1-34-16-18-35(19-17-34)23-11-9-22(10-12-23)31-28-30-20-24-26(32-28)25(13-8-21-6-3-2-4-7-21)33-36(27(24)37)15-5-14-29/h2-4,6-7,9-12,20H,5,8,13,15-19H2,1H3,(H,30,31,32)
InChIKeyVYACOONAFPUEJU-UHFFFAOYSA-N
XLogP3.38
TPSA102.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide
CID 71724768
8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one
CID 89388423
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375026
6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one
CID 71223947
6-(2-chloro-6-fluorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyridazin-5-one
CID 71224160
6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one
CID 71224299
6-(2,6-dichlorophenyl)-8-[6-[2-(2,6-dichlorophenyl)hydrazinyl]-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyridazin-5-one
CID 71224488
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997
6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one
CID 71224563
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
8-(cyclohexen-1-yl)-6-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
CID 71724523
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147049815

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile?
The IUPAC name of 3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile (CID 71224573) is 3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile.
What is the SMILES notation for 3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile?
The canonical SMILES for 3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile is CN1CCN(c2ccc(Nc3ncc4c(=O)n(CCC#N)nc(CCc5ccccc5)c4n3)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile?
The InChIKey is VYACOONAFPUEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-34-16-18-35(19-17-34)23-11-9-22(10-12-23)31-28-30-20-24-26(32-28)25(13-8-21-6-3-2-4-7-21)33-36(27(24)37)15-5-14-29/h2-4,6-7,9-12,20H,5,8,13,15-19H2,1H3,(H,30,31,32).
What are the key properties of 3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile?
3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile has a molecular weight of 494.60 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile is sourced from PubChem (CID 71224573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).