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

C43H32F4N10S2 — CID 158301231

IUPAC2-(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
SMILESN#CC(c1ccnc(NCCc2cccc(C(F)(F)F)c2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(NCCc2ccccc2F)n1)c1nc2ccccc2s1
InChIInChI=1S/C22H16F3N5S.C21H16FN5S/c23-22(24,25)15-5-3-4-14(12-15)8-10-27-21-28-11-9-17(30-21)16(13-26)20-29-18-6-1-2-7-19(18)31-20;22-16-6-2-1-5-14(16)9-11-24-21-25-12-10-17(27-21)15(13-23)20-26-18-7-3-4-8-19(18)28-20/h1-7,9,11-12,16H,8,10H2,(H,27,28,30);1-8,10,12,15H,9,11H2,(H,24,25,27)
InChIKeyGMNDQYOZWIUUGV-UHFFFAOYSA-N
MW828.93 g/mol
LogP9.95
Rot. Bonds12

About 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

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 (PubChem CID 158301231) has the molecular formula C43H32F4N10S2 and a molecular weight of 828.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158301231
Molecular FormulaC43H32F4N10S2
Molecular Weight828.93 g/mol
Exact Mass828.22
IUPAC Name2-(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
SMILESN#CC(c1ccnc(NCCc2cccc(C(F)(F)F)c2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(NCCc2ccccc2F)n1)c1nc2ccccc2s1
InChIInChI=1S/C22H16F3N5S.C21H16FN5S/c23-22(24,25)15-5-3-4-14(12-15)8-10-27-21-28-11-9-17(30-21)16(13-26)20-29-18-6-1-2-7-19(18)31-20;22-16-6-2-1-5-14(16)9-11-24-21-25-12-10-17(27-21)15(13-23)20-26-18-7-3-4-8-19(18)28-20/h1-7,9,11-12,16H,8,10H2,(H,27,28,30);1-8,10,12,15H,9,11H2,(H,24,25,27)
InChIKeyGMNDQYOZWIUUGV-UHFFFAOYSA-N
XLogP9.95
TPSA148.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.93
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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-methoxyethylamino)pyrimidin-4-yl]acetonitrile
CID 10268201
2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile
CID 11360865
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-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894599
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-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile
CID 69311050
2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 90783983
N-[2-(2-fluorophenyl)ethyl]-4-methylpyrimidin-2-amine
CID 62959074
2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
CID 173152840
4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
CID 91534143

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(c1ccnc(NCCc2cccc(C(F)(F)F)c2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(NCCc2ccccc2F)n1)c1nc2ccccc2s1.
What is the InChIKey of 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?
The InChIKey is GMNDQYOZWIUUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5S.C21H16FN5S/c23-22(24,25)15-5-3-4-14(12-15)8-10-27-21-28-11-9-17(30-21)16(13-26)20-29-18-6-1-2-7-19(18)31-20;22-16-6-2-1-5-14(16)9-11-24-21-25-12-10-17(27-21)15(13-23)20-26-18-7-3-4-8-19(18)28-20/h1-7,9,11-12,16H,8,10H2,(H,27,28,30);1-8,10,12,15H,9,11H2,(H,24,25,27).
What are the key properties of 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?
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 has a molecular weight of 828.93 g/mol, XLogP of 9.95, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158301231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).