2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile

C22H20N6O2S2 — CID 122188749

IUPAC2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(N4CCOCC4)n3)c2C#N)cc1
InChIInChI=1S/C22H20N6O2S2/c1-29-16-4-2-14(3-5-16)19-17(10-23)20(25)27-21(18(19)11-24)31-12-15-13-32-22(26-15)28-6-8-30-9-7-28/h2-5,13H,6-9,12H2,1H3,(H2,25,27)
InChIKeyFFFYRUMZWXFMNZ-UHFFFAOYSA-N
MW464.58 g/mol
LogP3.67
Rot. Bonds6

About 2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile

2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 122188749) has the molecular formula C22H20N6O2S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
PubChem CID122188749
Molecular FormulaC22H20N6O2S2
Molecular Weight464.58 g/mol
Exact Mass464.11
IUPAC Name2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(N4CCOCC4)n3)c2C#N)cc1
InChIInChI=1S/C22H20N6O2S2/c1-29-16-4-2-14(3-5-16)19-17(10-23)20(25)27-21(18(19)11-24)31-12-15-13-32-22(26-15)28-6-8-30-9-7-28/h2-5,13H,6-9,12H2,1H3,(H2,25,27)
InChIKeyFFFYRUMZWXFMNZ-UHFFFAOYSA-N
XLogP3.67
TPSA121.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 122188749) is 2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(N4CCOCC4)n3)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
The InChIKey is FFFYRUMZWXFMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S2/c1-29-16-4-2-14(3-5-16)19-17(10-23)20(25)27-21(18(19)11-24)31-12-15-13-32-22(26-15)28-6-8-30-9-7-28/h2-5,13H,6-9,12H2,1H3,(H2,25,27).
What are the key properties of 2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 464.58 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-6-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 122188749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).