4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid

C27H20F3N5O4 — CID 141373880

IUPAC4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid
SMILESCOc1ccc(Cn2cnc3c(-c4ccc(OC(F)(F)F)cc4)nc(Nc4ccc(C(=O)O)cc4)nc32)cc1
InChIInChI=1S/C27H20F3N5O4/c1-38-20-10-2-16(3-11-20)14-35-15-31-23-22(17-6-12-21(13-7-17)39-27(28,29)30)33-26(34-24(23)35)32-19-8-4-18(5-9-19)25(36)37/h2-13,15H,14H2,1H3,(H,36,37)(H,32,33,34)
InChIKeyUHGDVNPCJXUQEK-UHFFFAOYSA-N
MW535.48 g/mol
LogP5.89
Rot. Bonds8

About 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid

4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid (PubChem CID 141373880) has the molecular formula C27H20F3N5O4 and a molecular weight of 535.48 g/mol. Its IUPAC name is 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid
PubChem CID141373880
Molecular FormulaC27H20F3N5O4
Molecular Weight535.48 g/mol
Exact Mass535.15
IUPAC Name4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid
SMILESCOc1ccc(Cn2cnc3c(-c4ccc(OC(F)(F)F)cc4)nc(Nc4ccc(C(=O)O)cc4)nc32)cc1
InChIInChI=1S/C27H20F3N5O4/c1-38-20-10-2-16(3-11-20)14-35-15-31-23-22(17-6-12-21(13-7-17)39-27(28,29)30)33-26(34-24(23)35)32-19-8-4-18(5-9-19)25(36)37/h2-13,15H,14H2,1H3,(H,36,37)(H,32,33,34)
InChIKeyUHGDVNPCJXUQEK-UHFFFAOYSA-N
XLogP5.89
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate
CID 141373923
4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid
CID 141373895
methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate
CID 141373883
3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid
CID 175218686
2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086588
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate
CID 138700928
4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808884
4-[(6-methoxybenzimidazol-1-yl)methyl]benzoic acid
CID 100986935
1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118675195
4-[[6-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 10003513
1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid
CID 155422135

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid (CID 141373880) is 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid is COc1ccc(Cn2cnc3c(-c4ccc(OC(F)(F)F)cc4)nc(Nc4ccc(C(=O)O)cc4)nc32)cc1.
What is the InChIKey of 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid?
The InChIKey is UHGDVNPCJXUQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O4/c1-38-20-10-2-16(3-11-20)14-35-15-31-23-22(17-6-12-21(13-7-17)39-27(28,29)30)33-26(34-24(23)35)32-19-8-4-18(5-9-19)25(36)37/h2-13,15H,14H2,1H3,(H,36,37)(H,32,33,34).
What are the key properties of 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid?
4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid has a molecular weight of 535.48 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid is sourced from PubChem (CID 141373880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).