2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H22F4N4O4S — CID 90313500

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21FN4O2S.C2HF3O2/c1-13(2)10-25-28(26,27)19-6-4-3-5-17(19)14-7-8-16(18(21)9-14)15-11-23-20(22)24-12-15;3-2(4,5)1(6)7/h3-9,11-13,25H,10H2,1-2H3,(H2,22,23,24);(H,6,7)
InChIKeyOYOITSXTRYTKCE-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.10
Rot. Bonds6

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 90313500) has the molecular formula C22H22F4N4O4S and a molecular weight of 514.50 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID90313500
Molecular FormulaC22H22F4N4O4S
Molecular Weight514.50 g/mol
Exact Mass514.13
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21FN4O2S.C2HF3O2/c1-13(2)10-25-28(26,27)19-6-4-3-5-17(19)14-7-8-16(18(21)9-14)15-11-23-20(22)24-12-15;3-2(4,5)1(6)7/h3-9,11-13,25H,10H2,1-2H3,(H2,22,23,24);(H,6,7)
InChIKeyOYOITSXTRYTKCE-UHFFFAOYSA-N
XLogP4.10
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 90313500) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CC(C)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is OYOITSXTRYTKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S.C2HF3O2/c1-13(2)10-25-28(26,27)19-6-4-3-5-17(19)14-7-8-16(18(21)9-14)15-11-23-20(22)24-12-15;3-2(4,5)1(6)7/h3-9,11-13,25H,10H2,1-2H3,(H2,22,23,24);(H,6,7).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90313500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).