N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide

C18H19F3N6O — CID 5271367

IUPACN-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide
SMILESCC(=O)Nc1nc2c(N(C)C)nc(C(F)(F)F)nc2n1Cc1ccc(C)cc1
InChIInChI=1S/C18H19F3N6O/c1-10-5-7-12(8-6-10)9-27-15-13(23-17(27)22-11(2)28)14(26(3)4)24-16(25-15)18(19,20)21/h5-8H,9H2,1-4H3,(H,22,23,28)
InChIKeyPWJFDNHZCOSAGW-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.23
Rot. Bonds4

About N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide

N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide (PubChem CID 5271367) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide
PubChem CID5271367
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC NameN-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide
SMILESCC(=O)Nc1nc2c(N(C)C)nc(C(F)(F)F)nc2n1Cc1ccc(C)cc1
InChIInChI=1S/C18H19F3N6O/c1-10-5-7-12(8-6-10)9-27-15-13(23-17(27)22-11(2)28)14(26(3)4)24-16(25-15)18(19,20)21/h5-8H,9H2,1-4H3,(H,22,23,28)
InChIKeyPWJFDNHZCOSAGW-UHFFFAOYSA-N
XLogP3.23
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide?
The IUPAC name of N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide (CID 5271367) is N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide.
What is the SMILES notation for N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide?
The canonical SMILES for N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide is CC(=O)Nc1nc2c(N(C)C)nc(C(F)(F)F)nc2n1Cc1ccc(C)cc1.
What is the InChIKey of N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide?
The InChIKey is PWJFDNHZCOSAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-10-5-7-12(8-6-10)9-27-15-13(23-17(27)22-11(2)28)14(26(3)4)24-16(25-15)18(19,20)21/h5-8H,9H2,1-4H3,(H,22,23,28).
What are the key properties of N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide?
N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide has a molecular weight of 392.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide is sourced from PubChem (CID 5271367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).