3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile

C26H32N6O — CID 174088635

IUPAC3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCC[C@@H]1CN(c2cc3c(N[C@H](C)c4cccc(C#N)c4C)nnc(C)c3cn2)[C@H](CC)CO1
InChIInChI=1S/C26H32N6O/c1-6-20-15-33-21(7-2)14-32(20)25-11-23-24(13-28-25)18(5)30-31-26(23)29-17(4)22-10-8-9-19(12-27)16(22)3/h8-11,13,17,20-21H,6-7,14-15H2,1-5H3,(H,29,31)/t17-,20-,21-/m1/s1
InChIKeyDIGAXNYJNOIMDK-DUXKGJEZSA-N
MW444.58 g/mol
LogP5.08
Rot. Bonds6

About 3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile

3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 174088635) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
PubChem CID174088635
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCC[C@@H]1CN(c2cc3c(N[C@H](C)c4cccc(C#N)c4C)nnc(C)c3cn2)[C@H](CC)CO1
InChIInChI=1S/C26H32N6O/c1-6-20-15-33-21(7-2)14-32(20)25-11-23-24(13-28-25)18(5)30-31-26(23)29-17(4)22-10-8-9-19(12-27)16(22)3/h8-11,13,17,20-21H,6-7,14-15H2,1-5H3,(H,29,31)/t17-,20-,21-/m1/s1
InChIKeyDIGAXNYJNOIMDK-DUXKGJEZSA-N
XLogP5.08
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile with MolForge

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Related Compounds

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
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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 170016746
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
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-[[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
3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526941
3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 170267655
3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 170013490
7-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 159702275

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 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) is 3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile is CC[C@@H]1CN(c2cc3c(N[C@H](C)c4cccc(C#N)c4C)nnc(C)c3cn2)[C@H](CC)CO1.
What is the InChIKey of 3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The InChIKey is DIGAXNYJNOIMDK-DUXKGJEZSA-N. The full InChI is InChI=1S/C26H32N6O/c1-6-20-15-33-21(7-2)14-32(20)25-11-23-24(13-28-25)18(5)30-31-26(23)29-17(4)22-10-8-9-19(12-27)16(22)3/h8-11,13,17,20-21H,6-7,14-15H2,1-5H3,(H,29,31)/t17-,20-,21-/m1/s1.
What are the key properties of 3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 444.58 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 174088635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).