3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C28H31F3N6O3S — CID 58711917

IUPAC3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N(C)CCCN(C)C)cc1C#Cc1cnc(N)nc1C
InChIInChI=1S/C28H31F3N6O3S/c1-18-7-8-21(15-20(18)9-10-22-17-33-27(32)34-19(22)2)26(38)35-24-16-23(28(29,30)31)11-12-25(24)41(39,40)37(5)14-6-13-36(3)4/h7-8,11-12,15-17H,6,13-14H2,1-5H3,(H,35,38)(H2,32,33,34)
InChIKeyUXWCEKPEMXNEFZ-UHFFFAOYSA-N
MW588.66 g/mol
LogP3.92
Rot. Bonds8

About 3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58711917) has the molecular formula C28H31F3N6O3S and a molecular weight of 588.66 g/mol. Its IUPAC name is 3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58711917
Molecular FormulaC28H31F3N6O3S
Molecular Weight588.66 g/mol
Exact Mass588.21
IUPAC Name3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N(C)CCCN(C)C)cc1C#Cc1cnc(N)nc1C
InChIInChI=1S/C28H31F3N6O3S/c1-18-7-8-21(15-20(18)9-10-22-17-33-27(32)34-19(22)2)26(38)35-24-16-23(28(29,30)31)11-12-25(24)41(39,40)37(5)14-6-13-36(3)4/h7-8,11-12,15-17H,6,13-14H2,1-5H3,(H,35,38)(H2,32,33,34)
InChIKeyUXWCEKPEMXNEFZ-UHFFFAOYSA-N
XLogP3.92
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 69465278
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
CID 59374396
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 120782419
3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58829444
3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 138556321
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 58830060
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 11713087
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide
CID 156556008
5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 70860531
3-[2-chloro-5-(trifluoromethyl)anilino]-N-[3-(dimethylamino)propyl]propanamide
CID 109016986
N-[2-amino-4-(trifluoromethyl)phenyl]-3-hydroxy-4-methylbenzamide
CID 16776129

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58711917) is 3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N(C)CCCN(C)C)cc1C#Cc1cnc(N)nc1C.
What is the InChIKey of 3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is UXWCEKPEMXNEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O3S/c1-18-7-8-21(15-20(18)9-10-22-17-33-27(32)34-19(22)2)26(38)35-24-16-23(28(29,30)31)11-12-25(24)41(39,40)37(5)14-6-13-36(3)4/h7-8,11-12,15-17H,6,13-14H2,1-5H3,(H,35,38)(H2,32,33,34).
What are the key properties of 3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 588.66 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58711917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).