methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate

C19H20F3N5O3 — CID 23158739

IUPACmethyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Cn2cnc3c(N)nc(OCCCC(F)(F)F)nc32)c1
InChIInChI=1S/C19H20F3N5O3/c1-29-14(28)9-12-4-2-5-13(8-12)10-27-11-24-15-16(23)25-18(26-17(15)27)30-7-3-6-19(20,21)22/h2,4-5,8,11H,3,6-7,9-10H2,1H3,(H2,23,25,26)
InChIKeyIDODLTIKJUVJLT-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.89
Rot. Bonds8

About methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate

methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate (PubChem CID 23158739) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate
PubChem CID23158739
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Namemethyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Cn2cnc3c(N)nc(OCCCC(F)(F)F)nc32)c1
InChIInChI=1S/C19H20F3N5O3/c1-29-14(28)9-12-4-2-5-13(8-12)10-27-11-24-15-16(23)25-18(26-17(15)27)30-7-3-6-19(20,21)22/h2,4-5,8,11H,3,6-7,9-10H2,1H3,(H2,23,25,26)
InChIKeyIDODLTIKJUVJLT-UHFFFAOYSA-N
XLogP2.89
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate (CID 23158739) is methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate is COC(=O)Cc1cccc(Cn2cnc3c(N)nc(OCCCC(F)(F)F)nc32)c1.
What is the InChIKey of methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate?
The InChIKey is IDODLTIKJUVJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-29-14(28)9-12-4-2-5-13(8-12)10-27-11-24-15-16(23)25-18(26-17(15)27)30-7-3-6-19(20,21)22/h2,4-5,8,11H,3,6-7,9-10H2,1H3,(H2,23,25,26).
What are the key properties of methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate?
methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate has a molecular weight of 423.40 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate is sourced from PubChem (CID 23158739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).