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

C28H28F3N5O3S — CID 44527903

IUPAC(2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2cccs2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N5OS.C2HF3O2/c1-19-17-24(31-26(28-19)27-15-14-22-13-8-16-33-22)30-23(18-20-9-4-2-5-10-20)25(32)29-21-11-6-3-7-12-21;3-2(4,5)1(6)7/h2-13,16-17,23H,14-15,18H2,1H3,(H,29,32)(H2,27,28,30,31);(H,6,7)/t23-;/m0./s1
InChIKeyQZYLSVYJYRJFFA-BQAIUKQQSA-N
MW571.63 g/mol
LogP5.80
Rot. Bonds10

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

(2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527903) has the molecular formula C28H28F3N5O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527903
Molecular FormulaC28H28F3N5O3S
Molecular Weight571.63 g/mol
Exact Mass571.19
IUPAC Name(2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2cccs2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N5OS.C2HF3O2/c1-19-17-24(31-26(28-19)27-15-14-22-13-8-16-33-22)30-23(18-20-9-4-2-5-10-20)25(32)29-21-11-6-3-7-12-21;3-2(4,5)1(6)7/h2-13,16-17,23H,14-15,18H2,1H3,(H,29,32)(H2,27,28,30,31);(H,6,7)/t23-;/m0./s1
InChIKeyQZYLSVYJYRJFFA-BQAIUKQQSA-N
XLogP5.80
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527903) is (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2cccs2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is QZYLSVYJYRJFFA-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H27N5OS.C2HF3O2/c1-19-17-24(31-26(28-19)27-15-14-22-13-8-16-33-22)30-23(18-20-9-4-2-5-10-20)25(32)29-21-11-6-3-7-12-21;3-2(4,5)1(6)7/h2-13,16-17,23H,14-15,18H2,1H3,(H,29,32)(H2,27,28,30,31);(H,6,7)/t23-;/m0./s1.
What are the key properties of (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.63 g/mol, XLogP of 5.80, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).