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

C31H36ClF3N4O4 — CID 175029022

IUPAC2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[(2-methylpropan-2-yl)oxy]-4-phenylphenyl]ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride
SMILESCC(C)(C)Oc1cc(-c2ccccc2)ccc1C(Oc1cc(C2=CCC(CC(N)C(=O)O)CC2)nc(N)n1)C(F)(F)F.Cl
InChIInChI=1S/C31H35F3N4O4.ClH/c1-30(2,3)42-25-16-21(19-7-5-4-6-8-19)13-14-22(25)27(31(32,33)34)41-26-17-24(37-29(36)38-26)20-11-9-18(10-12-20)15-23(35)28(39)40;/h4-8,11,13-14,16-18,23,27H,9-10,12,15,35H2,1-3H3,(H,39,40)(H2,36,37,38);1H
InChIKeyKYWFFORAGFMAHI-UHFFFAOYSA-N
MW621.10 g/mol
LogP6.99
Rot. Bonds9

About 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-4-phenylphenyl]ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride (PubChem CID 175029022) has the molecular formula C31H36ClF3N4O4 and a molecular weight of 621.10 g/mol. Its IUPAC name is 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[(2-methylpropan-2-yl)oxy]-4-phenylphenyl]ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[(2-methylpropan-2-yl)oxy]-4-phenylphenyl]ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride
PubChem CID175029022
Molecular FormulaC31H36ClF3N4O4
Molecular Weight621.10 g/mol
Exact Mass620.24
IUPAC Name2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[(2-methylpropan-2-yl)oxy]-4-phenylphenyl]ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride
SMILESCC(C)(C)Oc1cc(-c2ccccc2)ccc1C(Oc1cc(C2=CCC(CC(N)C(=O)O)CC2)nc(N)n1)C(F)(F)F.Cl
InChIInChI=1S/C31H35F3N4O4.ClH/c1-30(2,3)42-25-16-21(19-7-5-4-6-8-19)13-14-22(25)27(31(32,33)34)41-26-17-24(37-29(36)38-26)20-11-9-18(10-12-20)15-23(35)28(39)40;/h4-8,11,13-14,16-18,23,27H,9-10,12,15,35H2,1-3H3,(H,39,40)(H2,36,37,38);1H
InChIKeyKYWFFORAGFMAHI-UHFFFAOYSA-N
XLogP6.99
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.10
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[(2-methylpropan-2-yl)oxy]-4-phenylphenyl]ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-4-phenylphenyl]ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride (CID 175029022) is 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-4-phenylphenyl]ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride is CC(C)(C)Oc1cc(-c2ccccc2)ccc1C(Oc1cc(C2=CCC(CC(N)C(=O)O)CC2)nc(N)n1)C(F)(F)F.Cl.
What is the InChIKey of 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[(2-methylpropan-2-yl)oxy]-4-phenylphenyl]ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?
The InChIKey is KYWFFORAGFMAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O4.ClH/c1-30(2,3)42-25-16-21(19-7-5-4-6-8-19)13-14-22(25)27(31(32,33)34)41-26-17-24(37-29(36)38-26)20-11-9-18(10-12-20)15-23(35)28(39)40;/h4-8,11,13-14,16-18,23,27H,9-10,12,15,35H2,1-3H3,(H,39,40)(H2,36,37,38);1H.
What are the key properties of 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-4-phenylphenyl]ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride has a molecular weight of 621.10 g/mol, XLogP of 6.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(2-methylpropan-2-yl)oxy]-4-phenylphenyl]ethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 175029022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).