2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

C23H24N4O3S — CID 176710072

IUPAC2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCOCCOc1ccc(-c2c(C#N)c(NC3CC3)nc(SCC3COC3)c2C#N)cc1
InChIInChI=1S/C23H24N4O3S/c1-28-8-9-30-18-6-2-16(3-7-18)21-19(10-24)22(26-17-4-5-17)27-23(20(21)11-25)31-14-15-12-29-13-15/h2-3,6-7,15,17H,4-5,8-9,12-14H2,1H3,(H,26,27)
InChIKeyFFRWGXLUSBVPDK-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.83
Rot. Bonds10

About 2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 176710072) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID176710072
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCOCCOc1ccc(-c2c(C#N)c(NC3CC3)nc(SCC3COC3)c2C#N)cc1
InChIInChI=1S/C23H24N4O3S/c1-28-8-9-30-18-6-2-16(3-7-18)21-19(10-24)22(26-17-4-5-17)27-23(20(21)11-25)31-14-15-12-29-13-15/h2-3,6-7,15,17H,4-5,8-9,12-14H2,1H3,(H,26,27)
InChIKeyFFRWGXLUSBVPDK-UHFFFAOYSA-N
XLogP3.83
TPSA100.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709690
2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709968
2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile
CID 176710025
2-(ethylamino)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile
CID 176709629
2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709875
2-(3-fluoroazetidin-1-yl)-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709574
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 169151765
CID 176710180
CID 176710180
2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 176709687
2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile
CID 176710016
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176709988

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 176710072) is 2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is COCCOc1ccc(-c2c(C#N)c(NC3CC3)nc(SCC3COC3)c2C#N)cc1.
What is the InChIKey of 2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is FFRWGXLUSBVPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-28-8-9-30-18-6-2-16(3-7-18)21-19(10-24)22(26-17-4-5-17)27-23(20(21)11-25)31-14-15-12-29-13-15/h2-3,6-7,15,17H,4-5,8-9,12-14H2,1H3,(H,26,27).
What are the key properties of 2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 436.54 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176710072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).