2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile

C25H28N6O — CID 156526715

IUPAC2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile
SMILESCC[C@@H](Nc1nnc(C)c2cnc(N3CC4(CCOC4)C3)cc12)c1cccc(C#N)c1C
InChIInChI=1S/C25H28N6O/c1-4-22(19-7-5-6-18(11-26)16(19)2)28-24-20-10-23(27-12-21(20)17(3)29-30-24)31-13-25(14-31)8-9-32-15-25/h5-7,10,12,22H,4,8-9,13-15H2,1-3H3,(H,28,30)/t22-/m1/s1
InChIKeyHGQBQTVYKKDCMY-JOCHJYFZSA-N
MW428.54 g/mol
LogP4.30
Rot. Bonds5

About 2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile

2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile (PubChem CID 156526715) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile
PubChem CID156526715
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile
SMILESCC[C@@H](Nc1nnc(C)c2cnc(N3CC4(CCOC4)C3)cc12)c1cccc(C#N)c1C
InChIInChI=1S/C25H28N6O/c1-4-22(19-7-5-6-18(11-26)16(19)2)28-24-20-10-23(27-12-21(20)17(3)29-30-24)31-13-25(14-31)8-9-32-15-25/h5-7,10,12,22H,4,8-9,13-15H2,1-3H3,(H,28,30)/t22-/m1/s1
InChIKeyHGQBQTVYKKDCMY-JOCHJYFZSA-N
XLogP4.30
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile with MolForge

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Related Compounds

2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)phthalazin-1-yl]amino]ethyl]benzonitrile;hydrochloride
CID 168845633
2-methyl-3-[(1R)-1-[[4-methyl-7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
CID 176638136
2-methyl-3-[(1R)-1-[[4-methyl-7-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
CID 156527564
3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 176638304
3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526732
1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid
CID 171521653
3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 174223521
3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 174088635
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 157357355
2-methyl-3-[(1R)-1-[[4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)phthalazin-1-yl]amino]ethyl]benzonitrile
CID 156527555
3-[(1R)-1-[[7-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 170016746
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-methyl-2-azaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 167607198

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile?
The IUPAC name of 2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile (CID 156526715) is 2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile.
What is the SMILES notation for 2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile?
The canonical SMILES for 2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile is CC[C@@H](Nc1nnc(C)c2cnc(N3CC4(CCOC4)C3)cc12)c1cccc(C#N)c1C.
What is the InChIKey of 2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile?
The InChIKey is HGQBQTVYKKDCMY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N6O/c1-4-22(19-7-5-6-18(11-26)16(19)2)28-24-20-10-23(27-12-21(20)17(3)29-30-24)31-13-25(14-31)8-9-32-15-25/h5-7,10,12,22H,4,8-9,13-15H2,1-3H3,(H,28,30)/t22-/m1/s1.
What are the key properties of 2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile?
2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile has a molecular weight of 428.54 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]propyl]benzonitrile is sourced from PubChem (CID 156526715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).