2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride

C28H29Cl2F3N4O4 — CID 175031063

IUPAC2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride
SMILESCOc1cc(C(Oc2cc(C3=CCC(CC(N)C(=O)O)CC3)nc(N)n2)C(F)(F)F)c(-c2ccccc2)cc1Cl.Cl
InChIInChI=1S/C28H28ClF3N4O4.ClH/c1-39-23-13-19(18(12-20(23)29)16-5-3-2-4-6-16)25(28(30,31)32)40-24-14-22(35-27(34)36-24)17-9-7-15(8-10-17)11-21(33)26(37)38;/h2-6,9,12-15,21,25H,7-8,10-11,33H2,1H3,(H,37,38)(H2,34,35,36);1H
InChIKeyGILLZTZIHGTJBX-UHFFFAOYSA-N
MW613.46 g/mol
LogP6.48
Rot. Bonds9

About 2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride

2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride (PubChem CID 175031063) has the molecular formula C28H29Cl2F3N4O4 and a molecular weight of 613.46 g/mol. Its IUPAC name is 2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride
PubChem CID175031063
Molecular FormulaC28H29Cl2F3N4O4
Molecular Weight613.46 g/mol
Exact Mass612.15
IUPAC Name2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride
SMILESCOc1cc(C(Oc2cc(C3=CCC(CC(N)C(=O)O)CC3)nc(N)n2)C(F)(F)F)c(-c2ccccc2)cc1Cl.Cl
InChIInChI=1S/C28H28ClF3N4O4.ClH/c1-39-23-13-19(18(12-20(23)29)16-5-3-2-4-6-16)25(28(30,31)32)40-24-14-22(35-27(34)36-24)17-9-7-15(8-10-17)11-21(33)26(37)38;/h2-6,9,12-15,21,25H,7-8,10-11,33H2,1H3,(H,37,38)(H2,34,35,36);1H
InChIKeyGILLZTZIHGTJBX-UHFFFAOYSA-N
XLogP6.48
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.46
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride (CID 175031063) is 2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride is COc1cc(C(Oc2cc(C3=CCC(CC(N)C(=O)O)CC3)nc(N)n2)C(F)(F)F)c(-c2ccccc2)cc1Cl.Cl.
What is the InChIKey of 2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?
The InChIKey is GILLZTZIHGTJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N4O4.ClH/c1-39-23-13-19(18(12-20(23)29)16-5-3-2-4-6-16)25(28(30,31)32)40-24-14-22(35-27(34)36-24)17-9-7-15(8-10-17)11-21(33)26(37)38;/h2-6,9,12-15,21,25H,7-8,10-11,33H2,1H3,(H,37,38)(H2,34,35,36);1H.
What are the key properties of 2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?
2-amino-3-[4-[2-amino-6-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride has a molecular weight of 613.46 g/mol, XLogP of 6.48, 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-[1-(4-chloro-5-methoxy-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 175031063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).