7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid

C25H26F3N3O4 — CID 68581358

IUPAC7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCCCCCNc1ncc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C23H25N3O2.C2HF3O2/c27-21(28)15-9-1-2-10-16-24-23-25-17-20(18-11-5-3-6-12-18)22(26-23)19-13-7-4-8-14-19;3-2(4,5)1(6)7/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,27,28)(H,24,25,26);(H,6,7)
InChIKeyIHYCFWWRRQFGQB-UHFFFAOYSA-N
MW489.49 g/mol
LogP5.89
Rot. Bonds10

About 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid

7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68581358) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid
PubChem CID68581358
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCCCCCNc1ncc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C23H25N3O2.C2HF3O2/c27-21(28)15-9-1-2-10-16-24-23-25-17-20(18-11-5-3-6-12-18)22(26-23)19-13-7-4-8-14-19;3-2(4,5)1(6)7/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,27,28)(H,24,25,26);(H,6,7)
InChIKeyIHYCFWWRRQFGQB-UHFFFAOYSA-N
XLogP5.89
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate
CID 87504937
(2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate
CID 90835765
9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid
CID 18987252
6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid
CID 23652772
5-anilinopentanoic acid
CID 28972030
N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 11542101
9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid
CID 10250660
4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol
CID 67002267
6-[2-(5-carboxypentoxy)anilino]hexanoic acid
CID 69475364
6-(naphthalen-2-ylamino)hexanoic acid
CID 14979105
N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid
CID 11524989
5-(pyridin-3-ylamino)pentanoic acid
CID 102421086

Frequently Asked Questions

What is the IUPAC name of 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid (CID 68581358) is 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCCCCCNc1ncc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IHYCFWWRRQFGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.C2HF3O2/c27-21(28)15-9-1-2-10-16-24-23-25-17-20(18-11-5-3-6-12-18)22(26-23)19-13-7-4-8-14-19;3-2(4,5)1(6)7/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,27,28)(H,24,25,26);(H,6,7).
What are the key properties of 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid?
7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 489.49 g/mol, XLogP of 5.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68581358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).