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

C42H35F3N10O3 — CID 157349206

IUPACN-[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
SMILESCOc1cccc(CC(=O)Nc2cccc(C#Cc3c(N)ncnc3N)c2)c1.Nc1ncnc(N)c1C#Cc1cccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H16F3N5O.C21H19N5O2/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;1-28-17-7-3-5-15(11-17)12-19(27)26-16-6-2-4-14(10-16)8-9-18-20(22)24-13-25-21(18)23/h1-5,7-8,10,12H,11H2,(H,29,30)(H4,25,26,27,28);2-7,10-11,13H,12H2,1H3,(H,26,27)(H4,22,23,24,25)
InChIKeyBHIFNIGHORUWHF-UHFFFAOYSA-N
MW784.80 g/mol
LogP5.47
Rot. Bonds7

About 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

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 (PubChem CID 157349206) has the molecular formula C42H35F3N10O3 and a molecular weight of 784.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID157349206
Molecular FormulaC42H35F3N10O3
Molecular Weight784.80 g/mol
Exact Mass784.28
IUPAC NameN-[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
SMILESCOc1cccc(CC(=O)Nc2cccc(C#Cc3c(N)ncnc3N)c2)c1.Nc1ncnc(N)c1C#Cc1cccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H16F3N5O.C21H19N5O2/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;1-28-17-7-3-5-15(11-17)12-19(27)26-16-6-2-4-14(10-16)8-9-18-20(22)24-13-25-21(18)23/h1-5,7-8,10,12H,11H2,(H,29,30)(H4,25,26,27,28);2-7,10-11,13H,12H2,1H3,(H,26,27)(H4,22,23,24,25)
InChIKeyBHIFNIGHORUWHF-UHFFFAOYSA-N
XLogP5.47
TPSA223.07 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500784.80
LogP ≤ 55.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 69158745
N-(3-pyrimidin-2-yloxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 39261092
N-(3-ethylphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 23579193
2-(3-methoxyphenyl)-N-phenylacetamide
CID 2598681
N-(3-hydroxyphenyl)-2-(3-methoxyphenyl)acetamide
CID 28739724
N-(6-amino-3-pyridinyl)-2-(3-methoxyphenyl)acetamide
CID 62899176
2,2,2-trifluoro-N-[[3-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]methyl]acetamide
CID 108934640
N-[3-(bromomethyl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 114307304
5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea
CID 69371953
2-(4-hydroxyphenyl)-N-(3-methoxyphenyl)acetamide
CID 67668743
N-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24535021
N-(2-methoxypyrimidin-5-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122301631

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CC(=O)Nc2cccc(C#Cc3c(N)ncnc3N)c2)c1.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-(3-methoxyphenyl)acetamide;N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BHIFNIGHORUWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O.C21H19N5O2/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;1-28-17-7-3-5-15(11-17)12-19(27)26-16-6-2-4-14(10-16)8-9-18-20(22)24-13-25-21(18)23/h1-5,7-8,10,12H,11H2,(H,29,30)(H4,25,26,27,28);2-7,10-11,13H,12H2,1H3,(H,26,27)(H4,22,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 784.80 g/mol, XLogP of 5.47, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157349206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).