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

C21H22N6 — CID 176638304

IUPAC3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCC3)cc12
InChIInChI=1S/C21H22N6/c1-13-16(11-22)6-4-7-17(13)14(2)24-21-18-10-20(27-8-5-9-27)23-12-19(18)15(3)25-26-21/h4,6-7,10,12,14H,5,8-9H2,1-3H3,(H,24,26)/t14-/m1/s1
InChIKeyHKAVSQHZJHCFLE-CQSZACIVSA-N
MW358.45 g/mol
LogP3.90
Rot. Bonds4

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

3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 176638304) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
PubChem CID176638304
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCC3)cc12
InChIInChI=1S/C21H22N6/c1-13-16(11-22)6-4-7-17(13)14(2)24-21-18-10-20(27-8-5-9-27)23-12-19(18)15(3)25-26-21/h4,6-7,10,12,14H,5,8-9H2,1-3H3,(H,24,26)/t14-/m1/s1
InChIKeyHKAVSQHZJHCFLE-CQSZACIVSA-N
XLogP3.90
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid
CID 171521653
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-[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
3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526732
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
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613
3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 170267655
tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate
CID 171521583
2-methyl-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile
CID 168954211
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile (CID 176638304) is 3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile is Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCC3)cc12.
What is the InChIKey of 3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The InChIKey is HKAVSQHZJHCFLE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N6/c1-13-16(11-22)6-4-7-17(13)14(2)24-21-18-10-20(27-8-5-9-27)23-12-19(18)15(3)25-26-21/h4,6-7,10,12,14H,5,8-9H2,1-3H3,(H,24,26)/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 358.45 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 176638304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).