5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile

C21H22N6 — CID 171852773

IUPAC5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(C#N)c1
InChIInChI=1S/C21H22N6/c1-14-5-6-17(15(10-14)11-22)20-18-7-8-23-12-19(18)21(26-25-20)24-16-4-3-9-27(2)13-16/h5-8,10,12,16H,3-4,9,13H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyQIUWCCYXEJISMP-MRXNPFEDSA-N
MW358.45 g/mol
LogP3.38
Rot. Bonds3

About 5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile

5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile (PubChem CID 171852773) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile
PubChem CID171852773
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(C#N)c1
InChIInChI=1S/C21H22N6/c1-14-5-6-17(15(10-14)11-22)20-18-7-8-23-12-19(18)21(26-25-20)24-16-4-3-9-27(2)13-16/h5-8,10,12,16H,3-4,9,13H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyQIUWCCYXEJISMP-MRXNPFEDSA-N
XLogP3.38
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile with MolForge

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Related Compounds

1-(2,4-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852703
N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852574
1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid
CID 175599267
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 168973541
6-methyl-3-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-1H-pyridin-2-one
CID 171852475
1-[2-(difluoromethyl)phenyl]-N-(1-methylpiperidin-3-yl)pyrido[3,4-d]pyridazin-4-amine
CID 170165090
1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852341
formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 175599345
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
1-(3-fluoro-4-methoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 169230290
N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852633
5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 175368342

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile?
The IUPAC name of 5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile (CID 171852773) is 5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile.
What is the SMILES notation for 5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile?
The canonical SMILES for 5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile is Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile?
The InChIKey is QIUWCCYXEJISMP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N6/c1-14-5-6-17(15(10-14)11-22)20-18-7-8-23-12-19(18)21(26-25-20)24-16-4-3-9-27(2)13-16/h5-8,10,12,16H,3-4,9,13H2,1-2H3,(H,24,26)/t16-/m1/s1.
What are the key properties of 5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile?
5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile has a molecular weight of 358.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile is sourced from PubChem (CID 171852773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).