2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride

C27H27ClF4N4O3 — CID 175027520

About 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride

2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride (PubChem CID 175027520) has the molecular formula C27H27ClF4N4O3 and a molecular weight of 566.98 g/mol. Its IUPAC name is 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride
• PubChem CID: 175027520
• Molecular Formula: C27H27ClF4N4O3
• Molecular Weight: 566.98 g/mol
• Exact Mass: 566.17
• IUPAC Name: 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride
• SMILES: Cl.Nc1nc(OC(c2ccc(-c3ccccc3)cc2F)C(F)(F)F)cc(C2=CCC(CC(N)C(=O)O)CC2)n1
• InChI: InChI=1S/C27H26F4N4O3.ClH/c28-20-13-18(16-4-2-1-3-5-16)10-11-19(20)24(27(29,30)31)38-23-14-22(34-26(33)35-23)17-8-6-15(7-9-17)12-21(32)25(36)37;/h1-5,8,10-11,13-15,21,24H,6-7,9,12,32H2,(H,36,37)(H2,33,34,35);1H
• InChIKey: YSBJWSDSTOTPHT-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 124.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.98
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?

The IUPAC name of 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride (CID 175027520) is 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride.

What is the SMILES notation for 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?

The canonical SMILES for 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride is Cl.Nc1nc(OC(c2ccc(-c3ccccc3)cc2F)C(F)(F)F)cc(C2=CCC(CC(N)C(=O)O)CC2)n1.

What is the InChIKey of 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?

The InChIKey is YSBJWSDSTOTPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O3.ClH/c28-20-13-18(16-4-2-1-3-5-16)10-11-19(20)24(27(29,30)31)38-23-14-22(34-26(33)35-23)17-8-6-15(7-9-17)12-21(32)25(36)37;/h1-5,8,10-11,13-15,21,24H,6-7,9,12,32H2,(H,36,37)(H2,33,34,35);1H.

What are the key properties of 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?

2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride has a molecular weight of 566.98 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-fluoro-4-phenylphenyl)ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 175027520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).