4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one

C22H28N8O2 — CID 71269177

IUPAC4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCCN1CCN(c2ccc(Nc3nc(N4CCOCC4)nc4cn[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C22H28N8O2/c1-2-28-7-9-29(10-8-28)17-5-3-16(4-6-17)24-20-19-18(15-23-27-21(19)31)25-22(26-20)30-11-13-32-14-12-30/h3-6,15H,2,7-14H2,1H3,(H,27,31)(H,24,25,26)
InChIKeyRKRKBWQJKNUFES-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.44
Rot. Bonds5

About 4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one

4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 71269177) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID71269177
Molecular FormulaC22H28N8O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCCN1CCN(c2ccc(Nc3nc(N4CCOCC4)nc4cn[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C22H28N8O2/c1-2-28-7-9-29(10-8-28)17-5-3-16(4-6-17)24-20-19-18(15-23-27-21(19)31)25-22(26-20)30-11-13-32-14-12-30/h3-6,15H,2,7-14H2,1H3,(H,27,31)(H,24,25,26)
InChIKeyRKRKBWQJKNUFES-UHFFFAOYSA-N
XLogP1.44
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.44
H-Bond Donors ≤ 52
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

4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947387
2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71275925
3-[4-[4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperazin-1-yl]-3-oxopropanenitrile
CID 175947358
2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 71269141
2-[1-[4-[4-[4-(2-fluoroethyl)piperidin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 71269198
2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid
CID 71269050
1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid
CID 123534814
2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269082
2-(4-hydroxypiperidin-1-yl)-4-(4-morpholin-4-ylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 58494192
2-[1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid
CID 123936855
4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
CID 71268848
6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 71269123

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one (CID 71269177) is 4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one is CCN1CCN(c2ccc(Nc3nc(N4CCOCC4)nc4cn[nH]c(=O)c34)cc2)CC1.
What is the InChIKey of 4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is RKRKBWQJKNUFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-2-28-7-9-29(10-8-28)17-5-3-16(4-6-17)24-20-19-18(15-23-27-21(19)31)25-22(26-20)30-11-13-32-14-12-30/h3-6,15H,2,7-14H2,1H3,(H,27,31)(H,24,25,26).
What are the key properties of 4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one?
4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 436.52 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71269177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).