(2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate

C16H11F3N6O2 — CID 167803553

IUPAC(2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate
SMILESC#Cc1cc(C(=O)OCc2nc3nc(N)nc(N)c3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N6O2/c1-2-7-3-8(5-9(4-7)16(17,18)19)14(26)27-6-10-22-11-12(20)24-15(21)25-13(11)23-10/h1,3-5H,6H2,(H5,20,21,22,23,24,25)
InChIKeyVPJDUMRREQKNGO-UHFFFAOYSA-N
MW376.30 g/mol
LogP1.87
Rot. Bonds3

About (2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate

(2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate (PubChem CID 167803553) has the molecular formula C16H11F3N6O2 and a molecular weight of 376.30 g/mol. Its IUPAC name is (2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate
PubChem CID167803553
Molecular FormulaC16H11F3N6O2
Molecular Weight376.30 g/mol
Exact Mass376.09
IUPAC Name(2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate
SMILESC#Cc1cc(C(=O)OCc2nc3nc(N)nc(N)c3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N6O2/c1-2-7-3-8(5-9(4-7)16(17,18)19)14(26)27-6-10-22-11-12(20)24-15(21)25-13(11)23-10/h1,3-5H,6H2,(H5,20,21,22,23,24,25)
InChIKeyVPJDUMRREQKNGO-UHFFFAOYSA-N
XLogP1.87
TPSA132.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate
CID 137380238
3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide
CID 162340862
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate
CID 9415138
N-cyclopentyl-3-ethynyl-5-(trifluoromethyl)benzamide
CID 162340861
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid
CID 22140273
tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 146030264
[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 5034926
[(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate
CID 6165270
bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate
CID 148775969
[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796154

Frequently Asked Questions

What is the IUPAC name of (2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate?
The IUPAC name of (2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate (CID 167803553) is (2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for (2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for (2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate is C#Cc1cc(C(=O)OCc2nc3nc(N)nc(N)c3[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of (2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate?
The InChIKey is VPJDUMRREQKNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N6O2/c1-2-7-3-8(5-9(4-7)16(17,18)19)14(26)27-6-10-22-11-12(20)24-15(21)25-13(11)23-10/h1,3-5H,6H2,(H5,20,21,22,23,24,25).
What are the key properties of (2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate?
(2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate has a molecular weight of 376.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 167803553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).