ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate

C29H26F4N4O3 — CID 24745179

IUPACethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(-c2cc(OC(c3ccc(-c4cccc(F)c4)cc3)C(F)(F)F)nc(N)n2)cc1
InChIInChI=1S/C29H26F4N4O3/c1-2-39-27(38)23(34)14-17-6-8-19(9-7-17)24-16-25(37-28(35)36-24)40-26(29(31,32)33)20-12-10-18(11-13-20)21-4-3-5-22(30)15-21/h3-13,15-16,23,26H,2,14,34H2,1H3,(H2,35,36,37)/t23-,26?/m0/s1
InChIKeyYMKXJQJOYWHHKL-ZZHFZYNASA-N
MW554.54 g/mol
LogP5.65
Rot. Bonds9

About ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate

ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate (PubChem CID 24745179) has the molecular formula C29H26F4N4O3 and a molecular weight of 554.54 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate
PubChem CID24745179
Molecular FormulaC29H26F4N4O3
Molecular Weight554.54 g/mol
Exact Mass554.19
IUPAC Nameethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(-c2cc(OC(c3ccc(-c4cccc(F)c4)cc3)C(F)(F)F)nc(N)n2)cc1
InChIInChI=1S/C29H26F4N4O3/c1-2-39-27(38)23(34)14-17-6-8-19(9-7-17)24-16-25(37-28(35)36-24)40-26(29(31,32)33)20-12-10-18(11-13-20)21-4-3-5-22(30)15-21/h3-13,15-16,23,26H,2,14,34H2,1H3,(H2,35,36,37)/t23-,26?/m0/s1
InChIKeyYMKXJQJOYWHHKL-ZZHFZYNASA-N
XLogP5.65
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate (CID 24745179) is ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate is CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(OC(c3ccc(-c4cccc(F)c4)cc3)C(F)(F)F)nc(N)n2)cc1.
What is the InChIKey of ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate?
The InChIKey is YMKXJQJOYWHHKL-ZZHFZYNASA-N. The full InChI is InChI=1S/C29H26F4N4O3/c1-2-39-27(38)23(34)14-17-6-8-19(9-7-17)24-16-25(37-28(35)36-24)40-26(29(31,32)33)20-12-10-18(11-13-20)21-4-3-5-22(30)15-21/h3-13,15-16,23,26H,2,14,34H2,1H3,(H2,35,36,37)/t23-,26?/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate?
ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate has a molecular weight of 554.54 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate is sourced from PubChem (CID 24745179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).