(2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid

C21H20F3N5O2 — CID 23633326

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(NCc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)15-7-3-13(4-8-15)11-27-18-10-17(28-20(26)29-18)14-5-1-12(2-6-14)9-16(25)19(30)31/h1-8,10,16H,9,11,25H2,(H,30,31)(H3,26,27,28,29)/t16-/m0/s1
InChIKeyZHWSZEIBIWNBPY-INIZCTEOSA-N
MW431.42 g/mol
LogP3.31
Rot. Bonds7

About (2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 23633326) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID23633326
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(NCc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)15-7-3-13(4-8-15)11-27-18-10-17(28-20(26)29-18)14-5-1-12(2-6-14)9-16(25)19(30)31/h1-8,10,16H,9,11,25H2,(H,30,31)(H3,26,27,28,29)/t16-/m0/s1
InChIKeyZHWSZEIBIWNBPY-INIZCTEOSA-N
XLogP3.31
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid (CID 23633326) is (2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid is Nc1nc(NCc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is ZHWSZEIBIWNBPY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)15-7-3-13(4-8-15)11-27-18-10-17(28-20(26)29-18)14-5-1-12(2-6-14)9-16(25)19(30)31/h1-8,10,16H,9,11,25H2,(H,30,31)(H3,26,27,28,29)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 431.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 23633326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).