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

C48H38N12O4S — CID 161330100

About 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

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 (PubChem CID 161330100) has the molecular formula C48H38N12O4S and a molecular weight of 878.98 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161330100
• Molecular Formula: C48H38N12O4S
• Molecular Weight: 878.98 g/mol
• Exact Mass: 878.29
• IUPAC Name: 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
• SMILES: N#Cc1c(N)nc(NCc2cccnc2)c(C#N)c1-c1ccc2c(c1)OCCO2.N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCCO2.NCc1cccnc1
• InChI: InChI=1S/C21H16N6O2.C21H14N4O2S.C6H8N2/c22-9-15-19(14-3-4-17-18(8-14)29-7-6-28-17)16(10-23)21(27-20(15)24)26-12-13-2-1-5-25-11-13;22-11-15-19(13-6-7-17-18(10-13)27-9-8-26-17)16(12-23)21(25-20(15)24)28-14-4-2-1-3-5-14;7-4-6-2-1-3-8-5-6/h1-5,8,11H,6-7,12H2,(H3,24,26,27);1-7,10H,8-9H2,(H2,24,25);1-3,5H,4,7H2
• InChIKey: VLHMVFBISPBWAY-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 273.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.98
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N#Cc1c(N)nc(NCc2cccnc2)c(C#N)c1-c1ccc2c(c1)OCCO2.N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCCO2.NCc1cccnc1.

What is the InChIKey of 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?

The InChIKey is VLHMVFBISPBWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2.C21H14N4O2S.C6H8N2/c22-9-15-19(14-3-4-17-18(8-14)29-7-6-28-17)16(10-23)21(27-20(15)24)26-12-13-2-1-5-25-11-13;22-11-15-19(13-6-7-17-18(10-13)27-9-8-26-17)16(12-23)21(25-20(15)24)28-14-4-2-1-3-5-14;7-4-6-2-1-3-8-5-6/h1-5,8,11H,6-7,12H2,(H3,24,26,27);1-7,10H,8-9H2,(H2,24,25);1-3,5H,4,7H2.

What are the key properties of 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?

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 has a molecular weight of 878.98 g/mol, XLogP of 7.39, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161330100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).