2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile

C23H21N5O2S — CID 169151836

IUPAC2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESCOCCOc1ccc(-c2c(C#N)c(N)nc(S[C@@H](C)c3cccnc3)c2C#N)cc1
InChIInChI=1S/C23H21N5O2S/c1-15(17-4-3-9-27-14-17)31-23-20(13-25)21(19(12-24)22(26)28-23)16-5-7-18(8-6-16)30-11-10-29-2/h3-9,14-15H,10-11H2,1-2H3,(H2,26,28)/t15-/m0/s1
InChIKeyOOBVCLGMMFOXAX-HNNXBMFYSA-N
MW431.52 g/mol
LogP4.35
Rot. Bonds8

About 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 169151836) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile
PubChem CID169151836
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESCOCCOc1ccc(-c2c(C#N)c(N)nc(S[C@@H](C)c3cccnc3)c2C#N)cc1
InChIInChI=1S/C23H21N5O2S/c1-15(17-4-3-9-27-14-17)31-23-20(13-25)21(19(12-24)22(26)28-23)16-5-7-18(8-6-16)30-11-10-29-2/h3-9,14-15H,10-11H2,1-2H3,(H2,26,28)/t15-/m0/s1
InChIKeyOOBVCLGMMFOXAX-HNNXBMFYSA-N
XLogP4.35
TPSA117.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.35
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

2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 169151765
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739426
2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709856
2-amino-4-[5-(1-methoxypropan-2-yloxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709835
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(2-methyl-1,3-thiazol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 24830628
methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate
CID 58739929
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099
2-[[6-amino-3,5-dicyano-4-[4-(2-methylpropoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 143294251
methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate
CID 135980955
2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile (CID 169151836) is 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile is COCCOc1ccc(-c2c(C#N)c(N)nc(S[C@@H](C)c3cccnc3)c2C#N)cc1.
What is the InChIKey of 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is OOBVCLGMMFOXAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-15(17-4-3-9-27-14-17)31-23-20(13-25)21(19(12-24)22(26)28-23)16-5-7-18(8-6-16)30-11-10-29-2/h3-9,14-15H,10-11H2,1-2H3,(H2,26,28)/t15-/m0/s1.
What are the key properties of 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 431.52 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169151836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).