9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine

C19H16F3N5S — CID 11603786

IUPAC9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine
SMILESCn1c(-c2cccs2)nc2c(C(F)(F)F)nc(NCCc3ccccc3)nc21
InChIInChI=1S/C19H16F3N5S/c1-27-16(13-8-5-11-28-13)24-14-15(19(20,21)22)25-18(26-17(14)27)23-10-9-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3,(H,23,25,26)
InChIKeyUITDRZPGRFMEFV-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.77
Rot. Bonds5

About 9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine

9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine (PubChem CID 11603786) has the molecular formula C19H16F3N5S and a molecular weight of 403.43 g/mol. Its IUPAC name is 9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine.

Molecular Properties

Compound Name9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine
PubChem CID11603786
Molecular FormulaC19H16F3N5S
Molecular Weight403.43 g/mol
Exact Mass403.11
IUPAC Name9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine
SMILESCn1c(-c2cccs2)nc2c(C(F)(F)F)nc(NCCc3ccccc3)nc21
InChIInChI=1S/C19H16F3N5S/c1-27-16(13-8-5-11-28-13)24-14-15(19(20,21)22)25-18(26-17(14)27)23-10-9-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3,(H,23,25,26)
InChIKeyUITDRZPGRFMEFV-UHFFFAOYSA-N
XLogP4.77
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine?
The IUPAC name of 9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine (CID 11603786) is 9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine.
What is the SMILES notation for 9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine?
The canonical SMILES for 9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine is Cn1c(-c2cccs2)nc2c(C(F)(F)F)nc(NCCc3ccccc3)nc21.
What is the InChIKey of 9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine?
The InChIKey is UITDRZPGRFMEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5S/c1-27-16(13-8-5-11-28-13)24-14-15(19(20,21)22)25-18(26-17(14)27)23-10-9-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3,(H,23,25,26).
What are the key properties of 9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine?
9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine has a molecular weight of 403.43 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-(2-phenylethyl)-8-thiophen-2-yl-6-(trifluoromethyl)purin-2-amine is sourced from PubChem (CID 11603786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).