3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide

C20H15F3N6O3S2 — CID 10074987

IUPAC3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1cccs1)c1cccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1
InChIInChI=1S/C20H15F3N6O3S2/c21-20(22,23)19-26-16(25-12-6-7-12)15-17(27-19)29(10-24-15)13-4-1-3-11(9-13)18(30)28-34(31,32)14-5-2-8-33-14/h1-5,8-10,12H,6-7H2,(H,28,30)(H,25,26,27)
InChIKeyRRXWGSKNIDDRMP-UHFFFAOYSA-N
MW508.51 g/mol
LogP3.59
Rot. Bonds6

About 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide

3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide (PubChem CID 10074987) has the molecular formula C20H15F3N6O3S2 and a molecular weight of 508.51 g/mol. Its IUPAC name is 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide.

Molecular Properties

Compound Name3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide
PubChem CID10074987
Molecular FormulaC20H15F3N6O3S2
Molecular Weight508.51 g/mol
Exact Mass508.06
IUPAC Name3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1cccs1)c1cccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1
InChIInChI=1S/C20H15F3N6O3S2/c21-20(22,23)19-26-16(25-12-6-7-12)15-17(27-19)29(10-24-15)13-4-1-3-11(9-13)18(30)28-34(31,32)14-5-2-8-33-14/h1-5,8-10,12H,6-7H2,(H,28,30)(H,25,26,27)
InChIKeyRRXWGSKNIDDRMP-UHFFFAOYSA-N
XLogP3.59
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide?
The IUPAC name of 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide (CID 10074987) is 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide.
What is the SMILES notation for 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide?
The canonical SMILES for 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide is O=C(NS(=O)(=O)c1cccs1)c1cccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1.
What is the InChIKey of 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide?
The InChIKey is RRXWGSKNIDDRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O3S2/c21-20(22,23)19-26-16(25-12-6-7-12)15-17(27-19)29(10-24-15)13-4-1-3-11(9-13)18(30)28-34(31,32)14-5-2-8-33-14/h1-5,8-10,12H,6-7H2,(H,28,30)(H,25,26,27).
What are the key properties of 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide?
3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide has a molecular weight of 508.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-N-thiophen-2-ylsulfonylbenzamide is sourced from PubChem (CID 10074987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).