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

C28H22F3N5O4 — CID 141373923

IUPACmethyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(Cc4ccc(OC)cc4)c3n2)cc1
InChIInChI=1S/C28H22F3N5O4/c1-38-21-11-3-17(4-12-21)15-36-16-32-24-23(18-7-13-22(14-8-18)40-28(29,30)31)34-27(35-25(24)36)33-20-9-5-19(6-10-20)26(37)39-2/h3-14,16H,15H2,1-2H3,(H,33,34,35)
InChIKeyAKUKYYPZYWGDSZ-UHFFFAOYSA-N
MW549.51 g/mol
LogP5.98
Rot. Bonds8

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

methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate (PubChem CID 141373923) has the molecular formula C28H22F3N5O4 and a molecular weight of 549.51 g/mol. Its IUPAC name is methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate
PubChem CID141373923
Molecular FormulaC28H22F3N5O4
Molecular Weight549.51 g/mol
Exact Mass549.16
IUPAC Namemethyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(Cc4ccc(OC)cc4)c3n2)cc1
InChIInChI=1S/C28H22F3N5O4/c1-38-21-11-3-17(4-12-21)15-36-16-32-24-23(18-7-13-22(14-8-18)40-28(29,30)31)34-27(35-25(24)36)33-20-9-5-19(6-10-20)26(37)39-2/h3-14,16H,15H2,1-2H3,(H,33,34,35)
InChIKeyAKUKYYPZYWGDSZ-UHFFFAOYSA-N
XLogP5.98
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid
CID 141373880
methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate
CID 141373883
4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid
CID 141373895
methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate
CID 138700928
methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
CID 86187446
3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid
CID 175218686
methyl 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoate
CID 67335595
2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086588
1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118675195
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 87103844
methyl 5-fluoro-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-4-carboxylate
CID 154942266

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate (CID 141373923) is methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(Cc4ccc(OC)cc4)c3n2)cc1.
What is the InChIKey of methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate?
The InChIKey is AKUKYYPZYWGDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O4/c1-38-21-11-3-17(4-12-21)15-36-16-32-24-23(18-7-13-22(14-8-18)40-28(29,30)31)34-27(35-25(24)36)33-20-9-5-19(6-10-20)26(37)39-2/h3-14,16H,15H2,1-2H3,(H,33,34,35).
What are the key properties of methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate?
methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate has a molecular weight of 549.51 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate is sourced from PubChem (CID 141373923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).