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

C22H24F3N5O3S — CID 44528000

IUPAC3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NCCC(=O)Nc2ccccc2)nc(NCCc2cccs2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5OS.C2HF3O2/c1-15-14-18(21-12-10-19(26)24-16-6-3-2-4-7-16)25-20(23-15)22-11-9-17-8-5-13-27-17;3-2(4,5)1(6)7/h2-8,13-14H,9-12H2,1H3,(H,24,26)(H2,21,22,23,25);(H,6,7)
InChIKeyKWUNBZJKRUGKHU-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.58
Rot. Bonds9

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

3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528000) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is 3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44528000
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC Name3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NCCC(=O)Nc2ccccc2)nc(NCCc2cccs2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5OS.C2HF3O2/c1-15-14-18(21-12-10-19(26)24-16-6-3-2-4-7-16)25-20(23-15)22-11-9-17-8-5-13-27-17;3-2(4,5)1(6)7/h2-8,13-14H,9-12H2,1H3,(H,24,26)(H2,21,22,23,25);(H,6,7)
InChIKeyKWUNBZJKRUGKHU-UHFFFAOYSA-N
XLogP4.58
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44528000) is 3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(NCCC(=O)Nc2ccccc2)nc(NCCc2cccs2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KWUNBZJKRUGKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS.C2HF3O2/c1-15-14-18(21-12-10-19(26)24-16-6-3-2-4-7-16)25-20(23-15)22-11-9-17-8-5-13-27-17;3-2(4,5)1(6)7/h2-8,13-14H,9-12H2,1H3,(H,24,26)(H2,21,22,23,25);(H,6,7).
What are the key properties of 3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 495.53 g/mol, XLogP of 4.58, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).