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

C24H25F4N5O3 — CID 44527871

IUPAC(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](C)C(=O)Nc2ccccc2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24FN5O.C2HF3O2/c1-15-14-20(26-16(2)21(29)27-19-6-4-3-5-7-19)28-22(25-15)24-13-12-17-8-10-18(23)11-9-17;3-2(4,5)1(6)7/h3-11,14,16H,12-13H2,1-2H3,(H,27,29)(H2,24,25,26,28);(H,6,7)/t16-;/m0./s1
InChIKeyXWYOFYZXTKZMJI-NTISSMGPSA-N
MW507.49 g/mol
LogP4.65
Rot. Bonds8

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

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527871) has the molecular formula C24H25F4N5O3 and a molecular weight of 507.49 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527871
Molecular FormulaC24H25F4N5O3
Molecular Weight507.49 g/mol
Exact Mass507.19
IUPAC Name(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](C)C(=O)Nc2ccccc2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24FN5O.C2HF3O2/c1-15-14-20(26-16(2)21(29)27-19-6-4-3-5-7-19)28-22(25-15)24-13-12-17-8-10-18(23)11-9-17;3-2(4,5)1(6)7/h3-11,14,16H,12-13H2,1-2H3,(H,27,29)(H2,24,25,26,28);(H,6,7)/t16-;/m0./s1
InChIKeyXWYOFYZXTKZMJI-NTISSMGPSA-N
XLogP4.65
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527871) is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](C)C(=O)Nc2ccccc2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is XWYOFYZXTKZMJI-NTISSMGPSA-N. The full InChI is InChI=1S/C22H24FN5O.C2HF3O2/c1-15-14-20(26-16(2)21(29)27-19-6-4-3-5-7-19)28-22(25-15)24-13-12-17-8-10-18(23)11-9-17;3-2(4,5)1(6)7/h3-11,14,16H,12-13H2,1-2H3,(H,27,29)(H2,24,25,26,28);(H,6,7)/t16-;/m0./s1.
What are the key properties of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 507.49 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).