N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide

C21H25F3N6O5 — CID 57381074

IUPACN-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide
SMILESNc1nc(OCc2cccc(COCCOCCOCCNC(=O)C(F)(F)F)c2)c2[nH]cnc2n1
InChIInChI=1S/C21H25F3N6O5/c22-21(23,24)19(31)26-4-5-32-6-7-33-8-9-34-11-14-2-1-3-15(10-14)12-35-18-16-17(28-13-27-16)29-20(25)30-18/h1-3,10,13H,4-9,11-12H2,(H,26,31)(H3,25,27,28,29,30)
InChIKeyOZNOTLIFAUXSIF-UHFFFAOYSA-N
MW498.46 g/mol
LogP1.74
Rot. Bonds14

About N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide

N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 57381074) has the molecular formula C21H25F3N6O5 and a molecular weight of 498.46 g/mol. Its IUPAC name is N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide
PubChem CID57381074
Molecular FormulaC21H25F3N6O5
Molecular Weight498.46 g/mol
Exact Mass498.18
IUPAC NameN-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide
SMILESNc1nc(OCc2cccc(COCCOCCOCCNC(=O)C(F)(F)F)c2)c2[nH]cnc2n1
InChIInChI=1S/C21H25F3N6O5/c22-21(23,24)19(31)26-4-5-32-6-7-33-8-9-34-11-14-2-1-3-15(10-14)12-35-18-16-17(28-13-27-16)29-20(25)30-18/h1-3,10,13H,4-9,11-12H2,(H,26,31)(H3,25,27,28,29,30)
InChIKeyOZNOTLIFAUXSIF-UHFFFAOYSA-N
XLogP1.74
TPSA146.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide (CID 57381074) is N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide is Nc1nc(OCc2cccc(COCCOCCOCCNC(=O)C(F)(F)F)c2)c2[nH]cnc2n1.
What is the InChIKey of N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is OZNOTLIFAUXSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O5/c22-21(23,24)19(31)26-4-5-32-6-7-33-8-9-34-11-14-2-1-3-15(10-14)12-35-18-16-17(28-13-27-16)29-20(25)30-18/h1-3,10,13H,4-9,11-12H2,(H,26,31)(H3,25,27,28,29,30).
What are the key properties of N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 498.46 g/mol, XLogP of 1.74, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 57381074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).