3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile

C22H26N8 — CID 156526732

IUPAC3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2cnc(N3CCN(C)CC3)cc12
InChIInChI=1S/C22H26N8/c1-14-16(12-23)5-4-6-17(14)21(24)26-22-18-11-20(30-9-7-29(3)8-10-30)25-13-19(18)15(2)27-28-22/h4-6,11,13,21H,7-10,24H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeyFOYUNLOUGKMRJC-NRFANRHFSA-N
MW402.51 g/mol
LogP2.33
Rot. Bonds4

About 3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile

3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile (PubChem CID 156526732) has the molecular formula C22H26N8 and a molecular weight of 402.51 g/mol. Its IUPAC name is 3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
PubChem CID156526732
Molecular FormulaC22H26N8
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2cnc(N3CCN(C)CC3)cc12
InChIInChI=1S/C22H26N8/c1-14-16(12-23)5-4-6-17(14)21(24)26-22-18-11-20(30-9-7-29(3)8-10-30)25-13-19(18)15(2)27-28-22/h4-6,11,13,21H,7-10,24H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeyFOYUNLOUGKMRJC-NRFANRHFSA-N
XLogP2.33
TPSA106.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526631
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-[(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
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
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
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
1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol
CID 156526781
N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine
CID 176638241

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile (CID 156526732) is 3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile is Cc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2cnc(N3CCN(C)CC3)cc12.
What is the InChIKey of 3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile?
The InChIKey is FOYUNLOUGKMRJC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N8/c1-14-16(12-23)5-4-6-17(14)21(24)26-22-18-11-20(30-9-7-29(3)8-10-30)25-13-19(18)15(2)27-28-22/h4-6,11,13,21H,7-10,24H2,1-3H3,(H,26,28)/t21-/m0/s1.
What are the key properties of 3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile?
3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile has a molecular weight of 402.51 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 156526732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).