N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide

C21H16F3N5O — CID 69158745

IUPACN-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESNc1ncnc(N)c1C#Cc1cccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)15-7-4-14(5-8-15)11-18(30)29-16-3-1-2-13(10-16)6-9-17-19(25)27-12-28-20(17)26/h1-5,7-8,10,12H,11H2,(H,29,30)(H4,25,26,27,28)
InChIKeyXXYSCRDEVSWVBF-UHFFFAOYSA-N
MW411.39 g/mol
LogP3.24
Rot. Bonds3

About N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 69158745) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID69158745
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC NameN-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESNc1ncnc(N)c1C#Cc1cccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)15-7-4-14(5-8-15)11-18(30)29-16-3-1-2-13(10-16)6-9-17-19(25)27-12-28-20(17)26/h1-5,7-8,10,12H,11H2,(H,29,30)(H4,25,26,27,28)
InChIKeyXXYSCRDEVSWVBF-UHFFFAOYSA-N
XLogP3.24
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-(3-methoxyphenyl)acetamide;N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 157349206
5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea
CID 69371953
N-(3-iodophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55462625
N-(3-ethylphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 23579193
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 162642999
N-(3-pyrimidin-2-yloxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 39261092
N-(6-amino-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62901879
2-(4-aminophenyl)-N-(3-cyanophenyl)acetamide
CID 16782050
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
2-(3-aminophenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 28712241
N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 59744301
N-cyclopropyl-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]benzamide
CID 24535194

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 69158745) is N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide is Nc1ncnc(N)c1C#Cc1cccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XXYSCRDEVSWVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)15-7-4-14(5-8-15)11-18(30)29-16-3-1-2-13(10-16)6-9-17-19(25)27-12-28-20(17)26/h1-5,7-8,10,12H,11H2,(H,29,30)(H4,25,26,27,28).
What are the key properties of N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 411.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 69158745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).