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

C25H23FN6O — CID 175947345

IUPAC4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESO=c1[nH]ncc2nc(-c3ccc(F)cc3)nc(Nc3ccc(N4CCC5(CC4)CC5)cc3)c12
InChIInChI=1S/C25H23FN6O/c26-17-3-1-16(2-4-17)22-29-20-15-27-31-24(33)21(20)23(30-22)28-18-5-7-19(8-6-18)32-13-11-25(9-10-25)12-14-32/h1-8,15H,9-14H2,(H,31,33)(H,28,29,30)
InChIKeyGKLRUHLRIIULTA-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.64
Rot. Bonds4

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

4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 175947345) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID175947345
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESO=c1[nH]ncc2nc(-c3ccc(F)cc3)nc(Nc3ccc(N4CCC5(CC4)CC5)cc3)c12
InChIInChI=1S/C25H23FN6O/c26-17-3-1-16(2-4-17)22-29-20-15-27-31-24(33)21(20)23(30-22)28-18-5-7-19(8-6-18)32-13-11-25(9-10-25)12-14-32/h1-8,15H,9-14H2,(H,31,33)(H,28,29,30)
InChIKeyGKLRUHLRIIULTA-UHFFFAOYSA-N
XLogP4.64
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947360
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947338
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947387
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
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
(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-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269177
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-[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
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
2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269082
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one (CID 175947345) is 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(4-fluorophenyl)-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-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one is O=c1[nH]ncc2nc(-c3ccc(F)cc3)nc(Nc3ccc(N4CCC5(CC4)CC5)cc3)c12.
What is the InChIKey of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is GKLRUHLRIIULTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O/c26-17-3-1-16(2-4-17)22-29-20-15-27-31-24(33)21(20)23(30-22)28-18-5-7-19(8-6-18)32-13-11-25(9-10-25)12-14-32/h1-8,15H,9-14H2,(H,31,33)(H,28,29,30).
What are the key properties of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one?
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 442.50 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(4-fluorophenyl)-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 175947345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).