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

C30H30F3N5O4 — CID 44527746

IUPAC(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N5O2.C2HF3O2/c1-21-19-26(33-28(30-21)31-23-13-7-3-8-14-23)32-25(20-22-11-5-2-6-12-22)27(34)29-17-18-35-24-15-9-4-10-16-24;3-2(4,5)1(6)7/h2-16,19,25H,17-18,20H2,1H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1
InChIKeyMZZFKIDSJIKOGZ-UQIIZPHYSA-N
MW581.60 g/mol
LogP5.38
Rot. Bonds11

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

(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527746) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527746
Molecular FormulaC30H30F3N5O4
Molecular Weight581.60 g/mol
Exact Mass581.22
IUPAC Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N5O2.C2HF3O2/c1-21-19-26(33-28(30-21)31-23-13-7-3-8-14-23)32-25(20-22-11-5-2-6-12-22)27(34)29-17-18-35-24-15-9-4-10-16-24;3-2(4,5)1(6)7/h2-16,19,25H,17-18,20H2,1H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1
InChIKeyMZZFKIDSJIKOGZ-UQIIZPHYSA-N
XLogP5.38
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 55.38
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-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527746) is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)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-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MZZFKIDSJIKOGZ-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H29N5O2.C2HF3O2/c1-21-19-26(33-28(30-21)31-23-13-7-3-8-14-23)32-25(20-22-11-5-2-6-12-22)27(34)29-17-18-35-24-15-9-4-10-16-24;3-2(4,5)1(6)7/h2-16,19,25H,17-18,20H2,1H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1.
What are the key properties of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 581.60 g/mol, XLogP of 5.38, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).