3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile

C25H28N8O — CID 176638122

IUPAC3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(N2CC(N)C2)c2cnc(N3C[C@H]4C[C@@H]3CO4)cc12
InChIInChI=1S/C25H28N8O/c1-14-16(8-26)4-3-5-20(14)15(2)29-24-21-7-23(33-12-19-6-18(33)13-34-19)28-9-22(21)25(31-30-24)32-10-17(27)11-32/h3-5,7,9,15,17-19H,6,10-13,27H2,1-2H3,(H,29,30)/t15-,18-,19-/m1/s1
InChIKeyYKKYVCSHUNYKJS-ATZDWAIDSA-N
MW456.55 g/mol
LogP2.50
Rot. Bonds5

About 3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile

3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 176638122) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
PubChem CID176638122
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(N2CC(N)C2)c2cnc(N3C[C@H]4C[C@@H]3CO4)cc12
InChIInChI=1S/C25H28N8O/c1-14-16(8-26)4-3-5-20(14)15(2)29-24-21-7-23(33-12-19-6-18(33)13-34-19)28-9-22(21)25(31-30-24)32-10-17(27)11-32/h3-5,7,9,15,17-19H,6,10-13,27H2,1-2H3,(H,29,30)/t15-,18-,19-/m1/s1
InChIKeyYKKYVCSHUNYKJS-ATZDWAIDSA-N
XLogP2.50
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile with MolForge

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Related Compounds

3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-(trifluoromethyl)benzonitrile
CID 156527344
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
4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine
CID 158977891
3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 176638304
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
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-(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
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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 170267655
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
2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile
CID 170112930
1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 156527197

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile (CID 176638122) is 3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile is Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(N2CC(N)C2)c2cnc(N3C[C@H]4C[C@@H]3CO4)cc12.
What is the InChIKey of 3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The InChIKey is YKKYVCSHUNYKJS-ATZDWAIDSA-N. The full InChI is InChI=1S/C25H28N8O/c1-14-16(8-26)4-3-5-20(14)15(2)29-24-21-7-23(33-12-19-6-18(33)13-34-19)28-9-22(21)25(31-30-24)32-10-17(27)11-32/h3-5,7,9,15,17-19H,6,10-13,27H2,1-2H3,(H,29,30)/t15-,18-,19-/m1/s1.
What are the key properties of 3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 456.55 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 176638122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).