3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile

C21H16N6S — CID 11176584

IUPAC3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile
SMILESCCc1cccc(Nc2nc(-c3cccc(C#N)c3)c(-c3ccncn3)s2)n1
InChIInChI=1S/C21H16N6S/c1-2-16-7-4-8-18(25-16)26-21-27-19(15-6-3-5-14(11-15)12-22)20(28-21)17-9-10-23-13-24-17/h3-11,13H,2H2,1H3,(H,25,26,27)
InChIKeyRZDCERNMEZEHEH-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.84
Rot. Bonds5

About 3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile

3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile (PubChem CID 11176584) has the molecular formula C21H16N6S and a molecular weight of 384.47 g/mol. Its IUPAC name is 3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile
PubChem CID11176584
Molecular FormulaC21H16N6S
Molecular Weight384.47 g/mol
Exact Mass384.12
IUPAC Name3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile
SMILESCCc1cccc(Nc2nc(-c3cccc(C#N)c3)c(-c3ccncn3)s2)n1
InChIInChI=1S/C21H16N6S/c1-2-16-7-4-8-18(25-16)26-21-27-19(15-6-3-5-14(11-15)12-22)20(28-21)17-9-10-23-13-24-17/h3-11,13H,2H2,1H3,(H,25,26,27)
InChIKeyRZDCERNMEZEHEH-UHFFFAOYSA-N
XLogP4.84
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile (CID 11176584) is 3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile is CCc1cccc(Nc2nc(-c3cccc(C#N)c3)c(-c3ccncn3)s2)n1.
What is the InChIKey of 3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is RZDCERNMEZEHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6S/c1-2-16-7-4-8-18(25-16)26-21-27-19(15-6-3-5-14(11-15)12-22)20(28-21)17-9-10-23-13-24-17/h3-11,13H,2H2,1H3,(H,25,26,27).
What are the key properties of 3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile?
3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 384.47 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 11176584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).