(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C27H30F3N5O3 — CID 25027087

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(OC(c2ccc(CN3CCCCC3)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C27H30F3N5O3/c28-27(29,30)24(20-10-6-18(7-11-20)16-35-12-2-1-3-13-35)38-23-15-22(33-26(32)34-23)19-8-4-17(5-9-19)14-21(31)25(36)37/h4-11,15,21,24H,1-3,12-14,16,31H2,(H,36,37)(H2,32,33,34)/t21-,24?/m0/s1
InChIKeyKUIXEGYRDZDJHU-XEGCMXMBSA-N
MW529.56 g/mol
LogP4.35
Rot. Bonds9

About (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 25027087) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID25027087
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(OC(c2ccc(CN3CCCCC3)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C27H30F3N5O3/c28-27(29,30)24(20-10-6-18(7-11-20)16-35-12-2-1-3-13-35)38-23-15-22(33-26(32)34-23)19-8-4-17(5-9-19)14-21(31)25(36)37/h4-11,15,21,24H,1-3,12-14,16,31H2,(H,36,37)(H2,32,33,34)/t21-,24?/m0/s1
InChIKeyKUIXEGYRDZDJHU-XEGCMXMBSA-N
XLogP4.35
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 25027087) is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is Nc1nc(OC(c2ccc(CN3CCCCC3)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is KUIXEGYRDZDJHU-XEGCMXMBSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c28-27(29,30)24(20-10-6-18(7-11-20)16-35-12-2-1-3-13-35)38-23-15-22(33-26(32)34-23)19-8-4-17(5-9-19)14-21(31)25(36)37/h4-11,15,21,24H,1-3,12-14,16,31H2,(H,36,37)(H2,32,33,34)/t21-,24?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 529.56 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 25027087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).