N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide

C23H20F3N7O3 — CID 58445966

IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
SMILESNc1nc(OCc2ccc(CNC(=O)c3ccc(CNC(=O)C(F)(F)F)cc3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C23H20F3N7O3/c24-23(25,26)21(35)29-10-14-5-7-16(8-6-14)19(34)28-9-13-1-3-15(4-2-13)11-36-20-17-18(31-12-30-17)32-22(27)33-20/h1-8,12H,9-11H2,(H,28,34)(H,29,35)(H3,27,30,31,32,33)
InChIKeySVWXLIOQGHGIBY-UHFFFAOYSA-N
MW499.45 g/mol
LogP2.62
Rot. Bonds8

About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide (PubChem CID 58445966) has the molecular formula C23H20F3N7O3 and a molecular weight of 499.45 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
PubChem CID58445966
Molecular FormulaC23H20F3N7O3
Molecular Weight499.45 g/mol
Exact Mass499.16
IUPAC NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
SMILESNc1nc(OCc2ccc(CNC(=O)c3ccc(CNC(=O)C(F)(F)F)cc3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C23H20F3N7O3/c24-23(25,26)21(35)29-10-14-5-7-16(8-6-14)19(34)28-9-13-1-3-15(4-2-13)11-36-20-17-18(31-12-30-17)32-22(27)33-20/h1-8,12H,9-11H2,(H,28,34)(H,29,35)(H3,27,30,31,32,33)
InChIKeySVWXLIOQGHGIBY-UHFFFAOYSA-N
XLogP2.62
TPSA147.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?
The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide (CID 58445966) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide is Nc1nc(OCc2ccc(CNC(=O)c3ccc(CNC(=O)C(F)(F)F)cc3)cc2)c2[nH]cnc2n1.
What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?
The InChIKey is SVWXLIOQGHGIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O3/c24-23(25,26)21(35)29-10-14-5-7-16(8-6-14)19(34)28-9-13-1-3-15(4-2-13)11-36-20-17-18(31-12-30-17)32-22(27)33-20/h1-8,12H,9-11H2,(H,28,34)(H,29,35)(H3,27,30,31,32,33).
What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide has a molecular weight of 499.45 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide is sourced from PubChem (CID 58445966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).