3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid

C34H24ClF3N8O2 — CID 169123625

IUPAC3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid
SMILESNc1cccc(-c2ccnc(Nc3cc(Nc4cc(C(F)(F)F)ccc4Nc4nccc(-c5cccc(Cl)c5)n4)cc(C(=O)O)c3)n2)c1
InChIInChI=1S/C34H24ClF3N8O2/c35-23-5-1-3-19(13-23)27-9-12-41-33(45-27)46-29-8-7-22(34(36,37)38)17-30(29)42-25-15-21(31(47)48)16-26(18-25)43-32-40-11-10-28(44-32)20-4-2-6-24(39)14-20/h1-18,42H,39H2,(H,47,48)(H,40,43,44)(H,41,45,46)
InChIKeyVLMRIIOTKIPDDV-UHFFFAOYSA-N
MW669.07 g/mol
LogP8.78
Rot. Bonds9

About 3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid

3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid (PubChem CID 169123625) has the molecular formula C34H24ClF3N8O2 and a molecular weight of 669.07 g/mol. Its IUPAC name is 3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid
PubChem CID169123625
Molecular FormulaC34H24ClF3N8O2
Molecular Weight669.07 g/mol
Exact Mass668.17
IUPAC Name3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid
SMILESNc1cccc(-c2ccnc(Nc3cc(Nc4cc(C(F)(F)F)ccc4Nc4nccc(-c5cccc(Cl)c5)n4)cc(C(=O)O)c3)n2)c1
InChIInChI=1S/C34H24ClF3N8O2/c35-23-5-1-3-19(13-23)27-9-12-41-33(45-27)46-29-8-7-22(34(36,37)38)17-30(29)42-25-15-21(31(47)48)16-26(18-25)43-32-40-11-10-28(44-32)20-4-2-6-24(39)14-20/h1-18,42H,39H2,(H,47,48)(H,40,43,44)(H,41,45,46)
InChIKeyVLMRIIOTKIPDDV-UHFFFAOYSA-N
XLogP8.78
TPSA150.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.07
LogP ≤ 58.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid (CID 169123625) is 3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid is Nc1cccc(-c2ccnc(Nc3cc(Nc4cc(C(F)(F)F)ccc4Nc4nccc(-c5cccc(Cl)c5)n4)cc(C(=O)O)c3)n2)c1.
What is the InChIKey of 3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is VLMRIIOTKIPDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClF3N8O2/c35-23-5-1-3-19(13-23)27-9-12-41-33(45-27)46-29-8-7-22(34(36,37)38)17-30(29)42-25-15-21(31(47)48)16-26(18-25)43-32-40-11-10-28(44-32)20-4-2-6-24(39)14-20/h1-18,42H,39H2,(H,47,48)(H,40,43,44)(H,41,45,46).
What are the key properties of 3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid?
3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 669.07 g/mol, XLogP of 8.78, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 169123625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).