N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide

C17H17F3N6O — CID 5271744

IUPACN-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C17H17F3N6O/c1-10(27)22-12-6-4-11(5-7-12)8-26-9-21-13-14(25(2)3)23-16(17(18,19)20)24-15(13)26/h4-7,9H,8H2,1-3H3,(H,22,27)
InChIKeyLFHZZFFLHZSGOF-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.92
Rot. Bonds4

About N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide

N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide (PubChem CID 5271744) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide
PubChem CID5271744
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC NameN-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C17H17F3N6O/c1-10(27)22-12-6-4-11(5-7-12)8-26-9-21-13-14(25(2)3)23-16(17(18,19)20)24-15(13)26/h4-7,9H,8H2,1-3H3,(H,22,27)
InChIKeyLFHZZFFLHZSGOF-UHFFFAOYSA-N
XLogP2.92
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide (CID 5271744) is N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1.
What is the InChIKey of N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide?
The InChIKey is LFHZZFFLHZSGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O/c1-10(27)22-12-6-4-11(5-7-12)8-26-9-21-13-14(25(2)3)23-16(17(18,19)20)24-15(13)26/h4-7,9H,8H2,1-3H3,(H,22,27).
What are the key properties of N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide?
N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide has a molecular weight of 378.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 5271744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).