N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine

C14H12F3N5S — CID 68524872

IUPACN-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine
SMILESFC(F)(F)c1nc(NC2CC2)c2ncn(Cc3cccs3)c2n1
InChIInChI=1S/C14H12F3N5S/c15-14(16,17)13-20-11(19-8-3-4-8)10-12(21-13)22(7-18-10)6-9-2-1-5-23-9/h1-2,5,7-8H,3-4,6H2,(H,19,20,21)
InChIKeyJYZOGEZUHOYAFT-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.53
Rot. Bonds4

About N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine

N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine (PubChem CID 68524872) has the molecular formula C14H12F3N5S and a molecular weight of 339.35 g/mol. Its IUPAC name is N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine
PubChem CID68524872
Molecular FormulaC14H12F3N5S
Molecular Weight339.35 g/mol
Exact Mass339.08
IUPAC NameN-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine
SMILESFC(F)(F)c1nc(NC2CC2)c2ncn(Cc3cccs3)c2n1
InChIInChI=1S/C14H12F3N5S/c15-14(16,17)13-20-11(19-8-3-4-8)10-12(21-13)22(7-18-10)6-9-2-1-5-23-9/h1-2,5,7-8H,3-4,6H2,(H,19,20,21)
InChIKeyJYZOGEZUHOYAFT-UHFFFAOYSA-N
XLogP3.53
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine (CID 68524872) is N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine is FC(F)(F)c1nc(NC2CC2)c2ncn(Cc3cccs3)c2n1.
What is the InChIKey of N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine?
The InChIKey is JYZOGEZUHOYAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5S/c15-14(16,17)13-20-11(19-8-3-4-8)10-12(21-13)22(7-18-10)6-9-2-1-5-23-9/h1-2,5,7-8H,3-4,6H2,(H,19,20,21).
What are the key properties of N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine?
N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine has a molecular weight of 339.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 68524872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).