2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

C23H19N5O2S — CID 23540304

IUPAC2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2cccnc2)c(C#N)c1-c1ccc2c(c1)CCC(CO)O2
InChIInChI=1S/C23H19N5O2S/c24-9-18-21(16-4-6-20-15(8-16)3-5-17(12-29)30-20)19(10-25)23(28-22(18)26)31-13-14-2-1-7-27-11-14/h1-2,4,6-8,11,17,29H,3,5,12-13H2,(H2,26,28)
InChIKeyHIYJXZFJDAQBJY-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.45
Rot. Bonds5

About 2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 23540304) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID23540304
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC Name2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2cccnc2)c(C#N)c1-c1ccc2c(c1)CCC(CO)O2
InChIInChI=1S/C23H19N5O2S/c24-9-18-21(16-4-6-20-15(8-16)3-5-17(12-29)30-20)19(10-25)23(28-22(18)26)31-13-14-2-1-7-27-11-14/h1-2,4,6-8,11,17,29H,3,5,12-13H2,(H2,26,28)
InChIKeyHIYJXZFJDAQBJY-UHFFFAOYSA-N
XLogP3.45
TPSA128.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 23540306
2-amino-4-[5-(1-methoxypropan-2-yloxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709835
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-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 23540297
2-amino-6-benzylsulfanyl-4-(3-fluorophenyl)pyridine-3,5-dicarbonitrile
CID 28621968
2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171
2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 176710005
2-amino-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 1387121
2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylsulfanylpyridine-3,5-dicarbonitrile;2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyridin-3-ylmethylamino)pyridine-3,5-dicarbonitrile;pyridin-3-ylmethanamine
CID 161330100
2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 23540299
2-amino-4-(4-bromophenyl)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 28622154
[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite
CID 176709684

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 23540304) is 2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2cccnc2)c(C#N)c1-c1ccc2c(c1)CCC(CO)O2.
What is the InChIKey of 2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is HIYJXZFJDAQBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c24-9-18-21(16-4-6-20-15(8-16)3-5-17(12-29)30-20)19(10-25)23(28-22(18)26)31-13-14-2-1-7-27-11-14/h1-2,4,6-8,11,17,29H,3,5,12-13H2,(H2,26,28).
What are the key properties of 2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 429.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 23540304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).