2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile

C22H26N4O3S — CID 176709687

IUPAC2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile
SMILESCNc1c(SCC2COC2)nc(N)c(C#N)c1-c1ccc(OCC2(OC)CC2)cc1
InChIInChI=1S/C22H26N4O3S/c1-25-19-18(15-3-5-16(6-4-15)29-13-22(27-2)7-8-22)17(9-23)20(24)26-21(19)30-12-14-10-28-11-14/h3-6,14,25H,7-8,10-13H2,1-2H3,(H2,24,26)
InChIKeyQWNWGSIIEWUEDD-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.54
Rot. Bonds9

About 2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile

2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile (PubChem CID 176709687) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile
PubChem CID176709687
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile
SMILESCNc1c(SCC2COC2)nc(N)c(C#N)c1-c1ccc(OCC2(OC)CC2)cc1
InChIInChI=1S/C22H26N4O3S/c1-25-19-18(15-3-5-16(6-4-15)29-13-22(27-2)7-8-22)17(9-23)20(24)26-21(19)30-12-14-10-28-11-14/h3-6,14,25H,7-8,10-13H2,1-2H3,(H2,24,26)
InChIKeyQWNWGSIIEWUEDD-UHFFFAOYSA-N
XLogP3.54
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-fluoroazetidin-1-yl)-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709574
2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709968
2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176710054
2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176710072
4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709690
2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 169433958
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099
2-amino-6-(2-fluoroethylsulfanyl)-4-[4-(4-hydroxyoxolan-3-yl)oxyphenyl]pyridine-3,5-dicarbonitrile
CID 66844662
2-amino-6-(2-fluoroethylsulfanyl)-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile
CID 66844663
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 169151765
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
2-amino-4-(4-ethoxyphenyl)-6-(furan-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 28622191

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile (CID 176709687) is 2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile is CNc1c(SCC2COC2)nc(N)c(C#N)c1-c1ccc(OCC2(OC)CC2)cc1.
What is the InChIKey of 2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile?
The InChIKey is QWNWGSIIEWUEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-25-19-18(15-3-5-16(6-4-15)29-13-22(27-2)7-8-22)17(9-23)20(24)26-21(19)30-12-14-10-28-11-14/h3-6,14,25H,7-8,10-13H2,1-2H3,(H2,24,26).
What are the key properties of 2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile?
2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile has a molecular weight of 426.54 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile is sourced from PubChem (CID 176709687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).