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

C18H13F5N6S — CID 91307988

IUPAC2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCc2cccnc2)n1)c1nc(C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C18H13F5N6S/c19-17(20,18(21,22)23)14-10-30-15(29-14)12(8-24)13-4-7-27-16(28-13)26-6-3-11-2-1-5-25-9-11/h1-2,4-5,7,9-10,12H,3,6H2,(H,26,27,28)
InChIKeyACSGIZCOJKIITN-UHFFFAOYSA-N
MW440.40 g/mol
LogP4.29
Rot. Bonds7

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

2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 91307988) has the molecular formula C18H13F5N6S and a molecular weight of 440.40 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
PubChem CID91307988
Molecular FormulaC18H13F5N6S
Molecular Weight440.40 g/mol
Exact Mass440.08
IUPAC Name2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCc2cccnc2)n1)c1nc(C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C18H13F5N6S/c19-17(20,18(21,22)23)14-10-30-15(29-14)12(8-24)13-4-7-27-16(28-13)26-6-3-11-2-1-5-25-9-11/h1-2,4-5,7,9-10,12H,3,6H2,(H,26,27,28)
InChIKeyACSGIZCOJKIITN-UHFFFAOYSA-N
XLogP4.29
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 90783983
2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile
CID 160769411
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-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 91328987
N-(2-pyridin-3-ylethyl)-1,3-thiazol-2-amine
CID 60754112
N-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 60732313
2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
CID 90941252
(2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 69313795
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
4-N-(2-pyridin-3-ylethyl)pyrimidine-2,4-diamine
CID 80791275

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of 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) is 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile is N#CC(c1ccnc(NCCc2cccnc2)n1)c1nc(C(F)(F)C(F)(F)F)cs1.
What is the InChIKey of 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is ACSGIZCOJKIITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N6S/c19-17(20,18(21,22)23)14-10-30-15(29-14)12(8-24)13-4-7-27-16(28-13)26-6-3-11-2-1-5-25-9-11/h1-2,4-5,7,9-10,12H,3,6H2,(H,26,27,28).
What are the key properties of 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 440.40 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 91307988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).