2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide

C31H21F3N8OS — CID 67005669

IUPAC2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)c1
InChIInChI=1S/C31H21F3N8OS/c32-31(33,34)28-38-22-10-9-21(17-24(22)39-28)37-29-35-12-11-23(40-29)27-26(41-30-42(27)13-14-44-30)19-7-4-8-20(16-19)36-25(43)15-18-5-2-1-3-6-18/h1-14,16-17H,15H2,(H,36,43)(H,38,39)(H,35,37,40)
InChIKeyAGKHJTFGBCTJES-UHFFFAOYSA-N
MW610.63 g/mol
LogP7.34
Rot. Bonds7

About 2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide

2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide (PubChem CID 67005669) has the molecular formula C31H21F3N8OS and a molecular weight of 610.63 g/mol. Its IUPAC name is 2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
PubChem CID67005669
Molecular FormulaC31H21F3N8OS
Molecular Weight610.63 g/mol
Exact Mass610.15
IUPAC Name2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)c1
InChIInChI=1S/C31H21F3N8OS/c32-31(33,34)28-38-22-10-9-21(17-24(22)39-28)37-29-35-12-11-23(40-29)27-26(41-30-42(27)13-14-44-30)19-7-4-8-20(16-19)36-25(43)15-18-5-2-1-3-6-18/h1-14,16-17H,15H2,(H,36,43)(H,38,39)(H,35,37,40)
InChIKeyAGKHJTFGBCTJES-UHFFFAOYSA-N
XLogP7.34
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 42634166
N-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 67005932
N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 46886311
N-[2-(dimethylamino)ethyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
CID 67005852
N-[3-[5-[2-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 67005778
N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide
CID 67161490
1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea
CID 67005795
2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67006303
2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
CID 67006440
N-[3-[3-[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide
CID 52933828
2,6-difluoro-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 46886314
N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide
CID 67005330

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide?
The IUPAC name of 2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide (CID 67005669) is 2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide?
The canonical SMILES for 2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide is O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)c1.
What is the InChIKey of 2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide?
The InChIKey is AGKHJTFGBCTJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N8OS/c32-31(33,34)28-38-22-10-9-21(17-24(22)39-28)37-29-35-12-11-23(40-29)27-26(41-30-42(27)13-14-44-30)19-7-4-8-20(16-19)36-25(43)15-18-5-2-1-3-6-18/h1-14,16-17H,15H2,(H,36,43)(H,38,39)(H,35,37,40).
What are the key properties of 2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide?
2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide has a molecular weight of 610.63 g/mol, XLogP of 7.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide is sourced from PubChem (CID 67005669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).