3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid

C23H23F4N5O3 — CID 44527923

IUPAC3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCNc1ccnc(NCCc2ccc(F)cc2)n1)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22FN5O.C2HF3O2/c22-17-8-6-16(7-9-17)10-13-24-21-25-14-11-19(27-21)23-15-12-20(28)26-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-9,11,14H,10,12-13,15H2,(H,26,28)(H2,23,24,25,27);(H,6,7)
InChIKeyVDTCATNGVQHZDY-UHFFFAOYSA-N
MW493.46 g/mol
LogP4.34
Rot. Bonds9

About 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid

3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527923) has the molecular formula C23H23F4N5O3 and a molecular weight of 493.46 g/mol. Its IUPAC name is 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527923
Molecular FormulaC23H23F4N5O3
Molecular Weight493.46 g/mol
Exact Mass493.17
IUPAC Name3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCNc1ccnc(NCCc2ccc(F)cc2)n1)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22FN5O.C2HF3O2/c22-17-8-6-16(7-9-17)10-13-24-21-25-14-11-19(27-21)23-15-12-20(28)26-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-9,11,14H,10,12-13,15H2,(H,26,28)(H2,23,24,25,27);(H,6,7)
InChIKeyVDTCATNGVQHZDY-UHFFFAOYSA-N
XLogP4.34
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527923) is 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is O=C(CCNc1ccnc(NCCc2ccc(F)cc2)n1)Nc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VDTCATNGVQHZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O.C2HF3O2/c22-17-8-6-16(7-9-17)10-13-24-21-25-14-11-19(27-21)23-15-12-20(28)26-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-9,11,14H,10,12-13,15H2,(H,26,28)(H2,23,24,25,27);(H,6,7).
What are the key properties of 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 493.46 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).