4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one

C24H23N7O — CID 175947360

IUPAC4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESO=c1[nH]ncc2nc(-c3ccncc3)nc(Nc3ccc(N4CCC5(CC4)CC5)cc3)c12
InChIInChI=1S/C24H23N7O/c32-23-20-19(15-26-30-23)28-21(16-5-11-25-12-6-16)29-22(20)27-17-1-3-18(4-2-17)31-13-9-24(7-8-24)10-14-31/h1-6,11-12,15H,7-10,13-14H2,(H,30,32)(H,27,28,29)
InChIKeyXYLDJARSODBTRS-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.90
Rot. Bonds4

About 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one

4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 175947360) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID175947360
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESO=c1[nH]ncc2nc(-c3ccncc3)nc(Nc3ccc(N4CCC5(CC4)CC5)cc3)c12
InChIInChI=1S/C24H23N7O/c32-23-20-19(15-26-30-23)28-21(16-5-11-25-12-6-16)29-22(20)27-17-1-3-18(4-2-17)31-13-9-24(7-8-24)10-14-31/h1-6,11-12,15H,7-10,13-14H2,(H,30,32)(H,27,28,29)
InChIKeyXYLDJARSODBTRS-UHFFFAOYSA-N
XLogP3.90
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947345
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947387
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947338
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
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138076
(2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 135353057
4-[4-(6-azaspiro[2.5]octan-6-yl)-3-fluoroanilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947353
4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269177
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
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
4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 142449544
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one (CID 175947360) is 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one is O=c1[nH]ncc2nc(-c3ccncc3)nc(Nc3ccc(N4CCC5(CC4)CC5)cc3)c12.
What is the InChIKey of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is XYLDJARSODBTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c32-23-20-19(15-26-30-23)28-21(16-5-11-25-12-6-16)29-22(20)27-17-1-3-18(4-2-17)31-13-9-24(7-8-24)10-14-31/h1-6,11-12,15H,7-10,13-14H2,(H,30,32)(H,27,28,29).
What are the key properties of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one?
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 425.50 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 175947360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).