2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

C22H20N6O2S — CID 176709856

IUPAC2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCOC[C@H](C)Oc1ccc(-c2c(C#N)c(N)nc(SCc3cccnc3)c2C#N)nc1
InChIInChI=1S/C22H20N6O2S/c1-14(12-29-2)30-16-5-6-19(27-11-16)20-17(8-23)21(25)28-22(18(20)9-24)31-13-15-4-3-7-26-10-15/h3-7,10-11,14H,12-13H2,1-2H3,(H2,25,28)/t14-/m0/s1
InChIKeyWRYOZYGBCXHPGF-AWEZNQCLSA-N
MW432.51 g/mol
LogP3.57
Rot. Bonds8

About 2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 176709856) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID176709856
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCOC[C@H](C)Oc1ccc(-c2c(C#N)c(N)nc(SCc3cccnc3)c2C#N)nc1
InChIInChI=1S/C22H20N6O2S/c1-14(12-29-2)30-16-5-6-19(27-11-16)20-17(8-23)21(25)28-22(18(20)9-24)31-13-15-4-3-7-26-10-15/h3-7,10-11,14H,12-13H2,1-2H3,(H2,25,28)/t14-/m0/s1
InChIKeyWRYOZYGBCXHPGF-AWEZNQCLSA-N
XLogP3.57
TPSA130.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-4-[5-(1-methoxypropan-2-yloxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709835
2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709715
2-amino-4-[5-[(2R)-2-methoxypropoxy]-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709740
2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 176710005
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 169151836
2-amino-4-[5-(2-ethoxyethoxy)-2-pyridinyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709728
2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171
2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile
CID 68706205
2-amino-4-[5-(2,2-difluoroethoxy)-2-pyridinyl]-6-methylsulfanylpyridine-3,5-dicarbonitrile;ethane
CID 176709770
[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite
CID 176709684
2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 23540304

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 176709856) is 2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is COC[C@H](C)Oc1ccc(-c2c(C#N)c(N)nc(SCc3cccnc3)c2C#N)nc1.
What is the InChIKey of 2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is WRYOZYGBCXHPGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-14(12-29-2)30-16-5-6-19(27-11-16)20-17(8-23)21(25)28-22(18(20)9-24)31-13-15-4-3-7-26-10-15/h3-7,10-11,14H,12-13H2,1-2H3,(H2,25,28)/t14-/m0/s1.
What are the key properties of 2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 432.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176709856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).