3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile

C25H31N7 — CID 170267655

IUPAC3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCCc1nnc(N[C@H](C)c2cccc(C#N)c2C)c2cc(N3CC[C@@H](N(C)C)C3)ncc12
InChIInChI=1S/C25H31N7/c1-6-23-22-14-27-24(32-11-10-19(15-32)31(4)5)12-21(22)25(30-29-23)28-17(3)20-9-7-8-18(13-26)16(20)2/h7-9,12,14,17,19H,6,10-11,15H2,1-5H3,(H,28,30)/t17-,19-/m1/s1
InChIKeyINXBQKVIAYLZBF-IEBWSBKVSA-N
MW429.57 g/mol
LogP4.08
Rot. Bonds6

About 3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile

3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 170267655) has the molecular formula C25H31N7 and a molecular weight of 429.57 g/mol. Its IUPAC name is 3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
PubChem CID170267655
Molecular FormulaC25H31N7
Molecular Weight429.57 g/mol
Exact Mass429.26
IUPAC Name3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCCc1nnc(N[C@H](C)c2cccc(C#N)c2C)c2cc(N3CC[C@@H](N(C)C)C3)ncc12
InChIInChI=1S/C25H31N7/c1-6-23-22-14-27-24(32-11-10-19(15-32)31(4)5)12-21(22)25(30-29-23)28-17(3)20-9-7-8-18(13-26)16(20)2/h7-9,12,14,17,19H,6,10-11,15H2,1-5H3,(H,28,30)/t17-,19-/m1/s1
InChIKeyINXBQKVIAYLZBF-IEBWSBKVSA-N
XLogP4.08
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 176638304
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-[[7-[3-(dimethylamino)azetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile;hydrochloride
CID 168845629
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-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 174088635
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
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-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526732
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile (CID 170267655) is 3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile is CCc1nnc(N[C@H](C)c2cccc(C#N)c2C)c2cc(N3CC[C@@H](N(C)C)C3)ncc12.
What is the InChIKey of 3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The InChIKey is INXBQKVIAYLZBF-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H31N7/c1-6-23-22-14-27-24(32-11-10-19(15-32)31(4)5)12-21(22)25(30-29-23)28-17(3)20-9-7-8-18(13-26)16(20)2/h7-9,12,14,17,19H,6,10-11,15H2,1-5H3,(H,28,30)/t17-,19-/m1/s1.
What are the key properties of 3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
3-[(1R)-1-[[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 429.57 g/mol, XLogP of 4.08, 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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 170267655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).