2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile

C23H20N6OS — CID 90783983

IUPAC2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESCOc1ccccc1-c1csc(C(C#N)c2ccnc(NCCc3cccnc3)n2)n1
InChIInChI=1S/C23H20N6OS/c1-30-21-7-3-2-6-17(21)20-15-31-22(28-20)18(13-24)19-9-12-27-23(29-19)26-11-8-16-5-4-10-25-14-16/h2-7,9-10,12,14-15,18H,8,11H2,1H3,(H,26,27,29)
InChIKeyFWFRCUWYLWBHCT-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.31
Rot. Bonds8

About 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile

2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 90783983) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
PubChem CID90783983
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESCOc1ccccc1-c1csc(C(C#N)c2ccnc(NCCc3cccnc3)n2)n1
InChIInChI=1S/C23H20N6OS/c1-30-21-7-3-2-6-17(21)20-15-31-22(28-20)18(13-24)19-9-12-27-23(29-19)26-11-8-16-5-4-10-25-14-16/h2-7,9-10,12,14-15,18H,8,11H2,1H3,(H,26,27,29)
InChIKeyFWFRCUWYLWBHCT-UHFFFAOYSA-N
XLogP4.31
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
CID 91534143
2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 91307988
2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile
CID 10268201
2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 91328987
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 91095028
2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
CID 90941252
4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 112893579
2-(1,3-benzothiazol-2-yl)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile
CID 158301231
2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile
CID 157075194
tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 69311078
4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 157491945
2-[6-(2-methoxyphenyl)-3-pyridinyl]acetonitrile
CID 117001949

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile (CID 90783983) is 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile is COc1ccccc1-c1csc(C(C#N)c2ccnc(NCCc3cccnc3)n2)n1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is FWFRCUWYLWBHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS/c1-30-21-7-3-2-6-17(21)20-15-31-22(28-20)18(13-24)19-9-12-27-23(29-19)26-11-8-16-5-4-10-25-14-16/h2-7,9-10,12,14-15,18H,8,11H2,1H3,(H,26,27,29).
What are the key properties of 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 428.52 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 90783983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).