3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid

C24H26F3N5O3 — CID 44527819

IUPAC3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NCCC(=O)Nc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O.C2HF3O2/c1-17-16-20(23-15-13-21(28)26-19-10-6-3-7-11-19)27-22(25-17)24-14-12-18-8-4-2-5-9-18;3-2(4,5)1(6)7/h2-11,16H,12-15H2,1H3,(H,26,28)(H2,23,24,25,27);(H,6,7)
InChIKeyIAIGXHKJVGQNJP-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.51
Rot. Bonds9

About 3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid

3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527819) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is 3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527819
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Name3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NCCC(=O)Nc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O.C2HF3O2/c1-17-16-20(23-15-13-21(28)26-19-10-6-3-7-11-19)27-22(25-17)24-14-12-18-8-4-2-5-9-18;3-2(4,5)1(6)7/h2-11,16H,12-15H2,1H3,(H,26,28)(H2,23,24,25,27);(H,6,7)
InChIKeyIAIGXHKJVGQNJP-UHFFFAOYSA-N
XLogP4.51
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527819) is 3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(NCCC(=O)Nc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is IAIGXHKJVGQNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.C2HF3O2/c1-17-16-20(23-15-13-21(28)26-19-10-6-3-7-11-19)27-22(25-17)24-14-12-18-8-4-2-5-9-18;3-2(4,5)1(6)7/h2-11,16H,12-15H2,1H3,(H,26,28)(H2,23,24,25,27);(H,6,7).
What are the key properties of 3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 489.50 g/mol, XLogP of 4.51, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).