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

C26H26N6O2 — CID 175947338

IUPAC4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCOc1ccccc1-c1nc(Nc2ccc(N3CCC4(CC3)CC4)cc2)c2c(=O)[nH]ncc2n1
InChIInChI=1S/C26H26N6O2/c1-34-21-5-3-2-4-19(21)23-29-20-16-27-31-25(33)22(20)24(30-23)28-17-6-8-18(9-7-17)32-14-12-26(10-11-26)13-15-32/h2-9,16H,10-15H2,1H3,(H,31,33)(H,28,29,30)
InChIKeyRLPTTWUFDLNRON-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.51
Rot. Bonds5

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

4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 175947338) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID175947338
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCOc1ccccc1-c1nc(Nc2ccc(N3CCC4(CC3)CC4)cc2)c2c(=O)[nH]ncc2n1
InChIInChI=1S/C26H26N6O2/c1-34-21-5-3-2-4-19(21)23-29-20-16-27-31-25(33)22(20)24(30-23)28-17-6-8-18(9-7-17)32-14-12-26(10-11-26)13-15-32/h2-9,16H,10-15H2,1H3,(H,31,33)(H,28,29,30)
InChIKeyRLPTTWUFDLNRON-UHFFFAOYSA-N
XLogP4.51
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.51
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-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947360
2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
CID 71269379
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
4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269177
(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
5-(2-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138155
2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269326
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-[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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one (CID 175947338) is 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-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-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one is COc1ccccc1-c1nc(Nc2ccc(N3CCC4(CC3)CC4)cc2)c2c(=O)[nH]ncc2n1.
What is the InChIKey of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is RLPTTWUFDLNRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-34-21-5-3-2-4-19(21)23-29-20-16-27-31-25(33)22(20)24(30-23)28-17-6-8-18(9-7-17)32-14-12-26(10-11-26)13-15-32/h2-9,16H,10-15H2,1H3,(H,31,33)(H,28,29,30).
What are the key properties of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one?
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 454.53 g/mol, XLogP of 4.51, 5 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-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 175947338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).