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

C32H34F3N5O5 — CID 44527793

IUPAC(2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCOc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O3.C2HF3O2/c1-23-21-28(35-30(33-23)32-18-20-38-26-15-9-4-10-16-26)34-27(22-24-11-5-2-6-12-24)29(36)31-17-19-37-25-13-7-3-8-14-25;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
InChIKeyFNAUVCGCOJINIW-YCBFMBTMSA-N
MW625.65 g/mol
LogP5.13
Rot. Bonds14

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

(2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527793) has the molecular formula C32H34F3N5O5 and a molecular weight of 625.65 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527793
Molecular FormulaC32H34F3N5O5
Molecular Weight625.65 g/mol
Exact Mass625.25
IUPAC Name(2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCOc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O3.C2HF3O2/c1-23-21-28(35-30(33-23)32-18-20-38-26-15-9-4-10-16-26)34-27(22-24-11-5-2-6-12-24)29(36)31-17-19-37-25-13-7-3-8-14-25;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
InChIKeyFNAUVCGCOJINIW-YCBFMBTMSA-N
XLogP5.13
TPSA134.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527793) is (2S)-2-[[6-methyl-2-(2-phenoxyethylamino)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-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCOc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FNAUVCGCOJINIW-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H33N5O3.C2HF3O2/c1-23-21-28(35-30(33-23)32-18-20-38-26-15-9-4-10-16-26)34-27(22-24-11-5-2-6-12-24)29(36)31-17-19-37-25-13-7-3-8-14-25;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-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 625.65 g/mol, XLogP of 5.13, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).