2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide

C22H16F4N6O3S — CID 175245078

IUPAC2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide
SMILESNC(=O)c1cc(S(=O)(=O)c2ccc(F)cc2)ccc1-n1cnc2c(NC3CC3)nc(C(F)(F)F)nc21
InChIInChI=1S/C22H16F4N6O3S/c23-11-1-5-13(6-2-11)36(34,35)14-7-8-16(15(9-14)18(27)33)32-10-28-17-19(29-12-3-4-12)30-21(22(24,25)26)31-20(17)32/h1-2,5-10,12H,3-4H2,(H2,27,33)(H,29,30,31)
InChIKeyAZOYLLJVRICJCD-UHFFFAOYSA-N
MW520.47 g/mol
LogP3.48
Rot. Bonds6

About 2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide

2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide (PubChem CID 175245078) has the molecular formula C22H16F4N6O3S and a molecular weight of 520.47 g/mol. Its IUPAC name is 2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide.

Molecular Properties

Compound Name2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide
PubChem CID175245078
Molecular FormulaC22H16F4N6O3S
Molecular Weight520.47 g/mol
Exact Mass520.09
IUPAC Name2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide
SMILESNC(=O)c1cc(S(=O)(=O)c2ccc(F)cc2)ccc1-n1cnc2c(NC3CC3)nc(C(F)(F)F)nc21
InChIInChI=1S/C22H16F4N6O3S/c23-11-1-5-13(6-2-11)36(34,35)14-7-8-16(15(9-14)18(27)33)32-10-28-17-19(29-12-3-4-12)30-21(22(24,25)26)31-20(17)32/h1-2,5-10,12H,3-4H2,(H2,27,33)(H,29,30,31)
InChIKeyAZOYLLJVRICJCD-UHFFFAOYSA-N
XLogP3.48
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid
CID 10044232
N-cyclopropyl-9-(2,6-dimethoxy-4-pyridinyl)-2-(trifluoromethyl)purin-6-amine
CID 151858532
N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine
CID 10251808
N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine
CID 158612584
N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine
CID 68526619
9-(1-cyclopentylethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine
CID 68524834
N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine
CID 68524872
N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine
CID 68523367
2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine
CID 25024361
4-fluoro-N-[3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]cyclobutyl]benzenesulfonamide
CID 138042938
2-[(1-methylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79868721
2-[(3-hydroxycyclobutyl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79868949

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide?
The IUPAC name of 2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide (CID 175245078) is 2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide.
What is the SMILES notation for 2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide?
The canonical SMILES for 2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide is NC(=O)c1cc(S(=O)(=O)c2ccc(F)cc2)ccc1-n1cnc2c(NC3CC3)nc(C(F)(F)F)nc21.
What is the InChIKey of 2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide?
The InChIKey is AZOYLLJVRICJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O3S/c23-11-1-5-13(6-2-11)36(34,35)14-7-8-16(15(9-14)18(27)33)32-10-28-17-19(29-12-3-4-12)30-21(22(24,25)26)31-20(17)32/h1-2,5-10,12H,3-4H2,(H2,27,33)(H,29,30,31).
What are the key properties of 2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide?
2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide has a molecular weight of 520.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]-5-(4-fluorophenyl)sulfonylbenzamide is sourced from PubChem (CID 175245078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).