3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile

C21H22N6O — CID 156526900

IUPAC3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile
SMILESCc1nnc(N[C@H](C)c2cccc(C#N)c2)c2cc(N3CCOCC3)ncc12
InChIInChI=1S/C21H22N6O/c1-14(17-5-3-4-16(10-17)12-22)24-21-18-11-20(27-6-8-28-9-7-27)23-13-19(18)15(2)25-26-21/h3-5,10-11,13-14H,6-9H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyOESPAJDWDOVVTN-CQSZACIVSA-N
MW374.45 g/mol
LogP3.21
Rot. Bonds4

About 3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile

3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile (PubChem CID 156526900) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile
PubChem CID156526900
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile
SMILESCc1nnc(N[C@H](C)c2cccc(C#N)c2)c2cc(N3CCOCC3)ncc12
InChIInChI=1S/C21H22N6O/c1-14(17-5-3-4-16(10-17)12-22)24-21-18-11-20(27-6-8-28-9-7-27)23-13-19(18)15(2)25-26-21/h3-5,10-11,13-14H,6-9H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyOESPAJDWDOVVTN-CQSZACIVSA-N
XLogP3.21
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile (CID 156526900) is 3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile is Cc1nnc(N[C@H](C)c2cccc(C#N)c2)c2cc(N3CCOCC3)ncc12.
What is the InChIKey of 3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile?
The InChIKey is OESPAJDWDOVVTN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N6O/c1-14(17-5-3-4-16(10-17)12-22)24-21-18-11-20(27-6-8-28-9-7-27)23-13-19(18)15(2)25-26-21/h3-5,10-11,13-14H,6-9H2,1-2H3,(H,24,26)/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile?
3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile has a molecular weight of 374.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 156526900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).