3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid

C25H28F3N5O4 — CID 44527875

IUPAC3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1CCNc1nc(C)cc(NCCC(=O)Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O2.C2HF3O2/c1-17-16-21(24-15-13-22(29)27-19-9-4-3-5-10-19)28-23(26-17)25-14-12-18-8-6-7-11-20(18)30-2;3-2(4,5)1(6)7/h3-11,16H,12-15H2,1-2H3,(H,27,29)(H2,24,25,26,28);(H,6,7)
InChIKeyCOKWTGUQLHSWAI-UHFFFAOYSA-N
MW519.52 g/mol
LogP4.52
Rot. Bonds10

About 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid

3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527875) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527875
Molecular FormulaC25H28F3N5O4
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC Name3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1CCNc1nc(C)cc(NCCC(=O)Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O2.C2HF3O2/c1-17-16-21(24-15-13-22(29)27-19-9-4-3-5-10-19)28-23(26-17)25-14-12-18-8-6-7-11-20(18)30-2;3-2(4,5)1(6)7/h3-11,16H,12-15H2,1-2H3,(H,27,29)(H2,24,25,26,28);(H,6,7)
InChIKeyCOKWTGUQLHSWAI-UHFFFAOYSA-N
XLogP4.52
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527875) is 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is COc1ccccc1CCNc1nc(C)cc(NCCC(=O)Nc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is COKWTGUQLHSWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.C2HF3O2/c1-17-16-21(24-15-13-22(29)27-19-9-4-3-5-10-19)28-23(26-17)25-14-12-18-8-6-7-11-20(18)30-2;3-2(4,5)1(6)7/h3-11,16H,12-15H2,1-2H3,(H,27,29)(H2,24,25,26,28);(H,6,7).
What are the key properties of 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.52 g/mol, XLogP of 4.52, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).