4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile

C23H17N7S — CID 91534143

IUPAC4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(C(C#N)c3ccnc(NCCc4cccnc4)n3)n2)cc1
InChIInChI=1S/C23H17N7S/c24-12-16-3-5-18(6-4-16)21-15-31-22(29-21)19(13-25)20-8-11-28-23(30-20)27-10-7-17-2-1-9-26-14-17/h1-6,8-9,11,14-15,19H,7,10H2,(H,27,28,30)
InChIKeyGDSDCEQWQOUAEV-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.18
Rot. Bonds7

About 4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 91534143) has the molecular formula C23H17N7S and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID91534143
Molecular FormulaC23H17N7S
Molecular Weight423.51 g/mol
Exact Mass423.13
IUPAC Name4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(C(C#N)c3ccnc(NCCc4cccnc4)n3)n2)cc1
InChIInChI=1S/C23H17N7S/c24-12-16-3-5-18(6-4-16)21-15-31-22(29-21)19(13-25)20-8-11-28-23(30-20)27-10-7-17-2-1-9-26-14-17/h1-6,8-9,11,14-15,19H,7,10H2,(H,27,28,30)
InChIKeyGDSDCEQWQOUAEV-UHFFFAOYSA-N
XLogP4.18
TPSA111.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile with MolForge

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Related Compounds

2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 90783983
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
4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
CID 91572365
2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
CID 90941252
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 91095028
2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 91328987
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
4-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63379357
(2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 69313795
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile
CID 155924359
5-bromo-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine
CID 63873791
4,6-dichloro-N-(2-pyridin-3-ylethyl)-1,3,5-triazin-2-amine
CID 58508229

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile (CID 91534143) is 4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2csc(C(C#N)c3ccnc(NCCc4cccnc4)n3)n2)cc1.
What is the InChIKey of 4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is GDSDCEQWQOUAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7S/c24-12-16-3-5-18(6-4-16)21-15-31-22(29-21)19(13-25)20-8-11-28-23(30-20)27-10-7-17-2-1-9-26-14-17/h1-6,8-9,11,14-15,19H,7,10H2,(H,27,28,30).
What are the key properties of 4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 423.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 91534143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).