N-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

C28H25F3N6OS — CID 161046101

IUPACN-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(-n3ccnc3C)cc(C(F)(F)F)c2)cc1N1CN=C(NC2CC2)c2sccc21
InChIInChI=1S/C28H25F3N6OS/c1-16-3-4-21(14-24(16)37-15-33-26(34-20-5-6-20)25-23(37)7-10-39-25)35-27(38)18-11-19(28(29,30)31)13-22(12-18)36-9-8-32-17(36)2/h3-4,7-14,20H,5-6,15H2,1-2H3,(H,33,34)(H,35,38)
InChIKeyUBNCMMJZWHQHEF-UHFFFAOYSA-N
MW550.61 g/mol
LogP6.43
Rot. Bonds5

About N-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

N-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 161046101) has the molecular formula C28H25F3N6OS and a molecular weight of 550.61 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID161046101
Molecular FormulaC28H25F3N6OS
Molecular Weight550.61 g/mol
Exact Mass550.18
IUPAC NameN-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(-n3ccnc3C)cc(C(F)(F)F)c2)cc1N1CN=C(NC2CC2)c2sccc21
InChIInChI=1S/C28H25F3N6OS/c1-16-3-4-21(14-24(16)37-15-33-26(34-20-5-6-20)25-23(37)7-10-39-25)35-27(38)18-11-19(28(29,30)31)13-22(12-18)36-9-8-32-17(36)2/h3-4,7-14,20H,5-6,15H2,1-2H3,(H,33,34)(H,35,38)
InChIKeyUBNCMMJZWHQHEF-UHFFFAOYSA-N
XLogP6.43
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 157213739
3-(2-methylimidazol-1-yl)-N-[4-methyl-3-[3-methyl-6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 136630244
3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine
CID 130182460
4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
CID 130182556
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-iodophenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 70878591
4-(cyclopropylamino)-N-[2-methyl-5-[2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 147679538
N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid
CID 162621949
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
CID 11700006
4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 67360428
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 11592556
3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide
CID 130182559
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 58973057

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 161046101) is N-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(-n3ccnc3C)cc(C(F)(F)F)c2)cc1N1CN=C(NC2CC2)c2sccc21.
What is the InChIKey of N-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is UBNCMMJZWHQHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6OS/c1-16-3-4-21(14-24(16)37-15-33-26(34-20-5-6-20)25-23(37)7-10-39-25)35-27(38)18-11-19(28(29,30)31)13-22(12-18)36-9-8-32-17(36)2/h3-4,7-14,20H,5-6,15H2,1-2H3,(H,33,34)(H,35,38).
What are the key properties of N-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 550.61 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 161046101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).