3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile

C23H31N5O — CID 133374126

IUPAC3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NCc2ccccc2CN2CC(C)OC(C)C2)c(C#N)c1CC
InChIInChI=1S/C23H31N5O/c1-5-20-21(11-24)23(27-26-22(20)6-2)25-12-18-9-7-8-10-19(18)15-28-13-16(3)29-17(4)14-28/h7-10,16-17H,5-6,12-15H2,1-4H3,(H,25,27)
InChIKeyABTCMZYYMSQKRU-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.69
Rot. Bonds7

About 3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile

3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 133374126) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID133374126
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NCc2ccccc2CN2CC(C)OC(C)C2)c(C#N)c1CC
InChIInChI=1S/C23H31N5O/c1-5-20-21(11-24)23(27-26-22(20)6-2)25-12-18-9-7-8-10-19(18)15-28-13-16(3)29-17(4)14-28/h7-10,16-17H,5-6,12-15H2,1-4H3,(H,25,27)
InChIKeyABTCMZYYMSQKRU-UHFFFAOYSA-N
XLogP3.69
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile (CID 133374126) is 3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(NCc2ccccc2CN2CC(C)OC(C)C2)c(C#N)c1CC.
What is the InChIKey of 3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is ABTCMZYYMSQKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-5-20-21(11-24)23(27-26-22(20)6-2)25-12-18-9-7-8-10-19(18)15-28-13-16(3)29-17(4)14-28/h7-10,16-17H,5-6,12-15H2,1-4H3,(H,25,27).
What are the key properties of 3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile?
3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 393.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133374126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).