(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C29H27F4N5O3 — CID 44527970

IUPAC(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26FN5O.C2HF3O2/c1-19-15-25(33-27(30-19)31-23-13-6-3-7-14-23)32-24(17-20-9-4-2-5-10-20)26(34)29-18-21-11-8-12-22(28)16-21;3-2(4,5)1(6)7/h2-16,24H,17-18H2,1H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t24-;/m0./s1
InChIKeyACBFXRNMOJNJES-JIDHJSLPSA-N
MW569.56 g/mol
LogP5.64
Rot. Bonds9

About (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527970) has the molecular formula C29H27F4N5O3 and a molecular weight of 569.56 g/mol. Its IUPAC name is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527970
Molecular FormulaC29H27F4N5O3
Molecular Weight569.56 g/mol
Exact Mass569.21
IUPAC Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26FN5O.C2HF3O2/c1-19-15-25(33-27(30-19)31-23-13-6-3-7-14-23)32-24(17-20-9-4-2-5-10-20)26(34)29-18-21-11-8-12-22(28)16-21;3-2(4,5)1(6)7/h2-16,24H,17-18H2,1H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t24-;/m0./s1
InChIKeyACBFXRNMOJNJES-JIDHJSLPSA-N
XLogP5.64
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527970) is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(Nc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ACBFXRNMOJNJES-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H26FN5O.C2HF3O2/c1-19-15-25(33-27(30-19)31-23-13-6-3-7-14-23)32-24(17-20-9-4-2-5-10-20)26(34)29-18-21-11-8-12-22(28)16-21;3-2(4,5)1(6)7/h2-16,24H,17-18H2,1H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t24-;/m0./s1.
What are the key properties of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 569.56 g/mol, XLogP of 5.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).