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

C28H33F4N5O3 — CID 44527803

IUPAC(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32FN5O.C2HF3O2/c1-4-9-18(2)29-26-30-19(3)14-24(32-26)31-23(16-20-10-6-5-7-11-20)25(33)28-17-21-12-8-13-22(27)15-21;3-2(4,5)1(6)7/h5-8,10-15,18,23H,4,9,16-17H2,1-3H3,(H,28,33)(H2,29,30,31,32);(H,6,7)/t18?,23-;/m0./s1
InChIKeyPWGFAPFQYMHIAI-IAFNJVLHSA-N
MW563.60 g/mol
LogP5.50
Rot. Bonds11

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

(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527803) has the molecular formula C28H33F4N5O3 and a molecular weight of 563.60 g/mol. Its IUPAC name is (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527803
Molecular FormulaC28H33F4N5O3
Molecular Weight563.60 g/mol
Exact Mass563.25
IUPAC Name(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32FN5O.C2HF3O2/c1-4-9-18(2)29-26-30-19(3)14-24(32-26)31-23(16-20-10-6-5-7-11-20)25(33)28-17-21-12-8-13-22(27)15-21;3-2(4,5)1(6)7/h5-8,10-15,18,23H,4,9,16-17H2,1-3H3,(H,28,33)(H2,29,30,31,32);(H,6,7)/t18?,23-;/m0./s1
InChIKeyPWGFAPFQYMHIAI-IAFNJVLHSA-N
XLogP5.50
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527803) is (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is CCCC(C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is PWGFAPFQYMHIAI-IAFNJVLHSA-N. The full InChI is InChI=1S/C26H32FN5O.C2HF3O2/c1-4-9-18(2)29-26-30-19(3)14-24(32-26)31-23(16-20-10-6-5-7-11-20)25(33)28-17-21-12-8-13-22(27)15-21;3-2(4,5)1(6)7/h5-8,10-15,18,23H,4,9,16-17H2,1-3H3,(H,28,33)(H2,29,30,31,32);(H,6,7)/t18?,23-;/m0./s1.
What are the key properties of (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.60 g/mol, XLogP of 5.50, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).