2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

C19H19N5O3S — CID 176709968

IUPAC2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCOCCOc1ccc(-c2c(C#N)c(N)nc(SCC3COC3)c2C#N)cn1
InChIInChI=1S/C19H19N5O3S/c1-25-4-5-27-16-3-2-13(8-23-16)17-14(6-20)18(22)24-19(15(17)7-21)28-11-12-9-26-10-12/h2-3,8,12H,4-5,9-11H2,1H3,(H2,22,24)
InChIKeyTYSRKRZYDTYXQW-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.23
Rot. Bonds8

About 2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 176709968) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID176709968
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCOCCOc1ccc(-c2c(C#N)c(N)nc(SCC3COC3)c2C#N)cn1
InChIInChI=1S/C19H19N5O3S/c1-25-4-5-27-16-3-2-13(8-23-16)17-14(6-20)18(22)24-19(15(17)7-21)28-11-12-9-26-10-12/h2-3,8,12H,4-5,9-11H2,1H3,(H2,22,24)
InChIKeyTYSRKRZYDTYXQW-UHFFFAOYSA-N
XLogP2.23
TPSA127.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 176709968) is 2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is COCCOc1ccc(-c2c(C#N)c(N)nc(SCC3COC3)c2C#N)cn1.
What is the InChIKey of 2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is TYSRKRZYDTYXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-25-4-5-27-16-3-2-13(8-23-16)17-14(6-20)18(22)24-19(15(17)7-21)28-11-12-9-26-10-12/h2-3,8,12H,4-5,9-11H2,1H3,(H2,22,24).
What are the key properties of 2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 397.46 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176709968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).