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

C32H34F3N5O4 — CID 44527994

IUPAC(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O2.C2HF3O2/c1-23-21-28(35-30(33-23)32-18-17-24-11-5-2-6-12-24)34-27(22-25-13-7-3-8-14-25)29(36)31-19-20-37-26-15-9-4-10-16-26;3-2(4,5)1(6)7/h2-16,21,27H,17-20,22H2,1H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1
InChIKeyLGUUPDRFIISULL-YCBFMBTMSA-N
MW609.65 g/mol
LogP5.29
Rot. Bonds13

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

(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527994) has the molecular formula C32H34F3N5O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527994
Molecular FormulaC32H34F3N5O4
Molecular Weight609.65 g/mol
Exact Mass609.26
IUPAC Name(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O2.C2HF3O2/c1-23-21-28(35-30(33-23)32-18-17-24-11-5-2-6-12-24)34-27(22-25-13-7-3-8-14-25)29(36)31-19-20-37-26-15-9-4-10-16-26;3-2(4,5)1(6)7/h2-16,21,27H,17-20,22H2,1H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1
InChIKeyLGUUPDRFIISULL-YCBFMBTMSA-N
XLogP5.29
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527994) is (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is LGUUPDRFIISULL-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H33N5O2.C2HF3O2/c1-23-21-28(35-30(33-23)32-18-17-24-11-5-2-6-12-24)34-27(22-25-13-7-3-8-14-25)29(36)31-19-20-37-26-15-9-4-10-16-26;3-2(4,5)1(6)7/h2-16,21,27H,17-20,22H2,1H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1.
What are the key properties of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 609.65 g/mol, XLogP of 5.29, 13 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-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).