4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide

C21H17F4N7O2S — CID 58016705

IUPAC4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)cc4)cnc3n2)cc1
InChIInChI=1S/C21H17F4N7O2S/c22-14-5-3-13(4-6-14)16-10-27-18-17(30-16)19(29-11-21(23,24)25)32-20(31-18)28-9-12-1-7-15(8-2-12)35(26,33)34/h1-8,10H,9,11H2,(H2,26,33,34)(H2,27,28,29,31,32)
InChIKeyCOLWCJDOBCPBKV-UHFFFAOYSA-N
MW507.47 g/mol
LogP3.46
Rot. Bonds7

About 4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide

4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 58016705) has the molecular formula C21H17F4N7O2S and a molecular weight of 507.47 g/mol. Its IUPAC name is 4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide
PubChem CID58016705
Molecular FormulaC21H17F4N7O2S
Molecular Weight507.47 g/mol
Exact Mass507.11
IUPAC Name4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)cc4)cnc3n2)cc1
InChIInChI=1S/C21H17F4N7O2S/c22-14-5-3-13(4-6-14)16-10-27-18-17(30-16)19(29-11-21(23,24)25)32-20(31-18)28-9-12-1-7-15(8-2-12)35(26,33)34/h1-8,10H,9,11H2,(H2,26,33,34)(H2,27,28,29,31,32)
InChIKeyCOLWCJDOBCPBKV-UHFFFAOYSA-N
XLogP3.46
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide (CID 58016705) is 4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)cc4)cnc3n2)cc1.
What is the InChIKey of 4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide?
The InChIKey is COLWCJDOBCPBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O2S/c22-14-5-3-13(4-6-14)16-10-27-18-17(30-16)19(29-11-21(23,24)25)32-20(31-18)28-9-12-1-7-15(8-2-12)35(26,33)34/h1-8,10H,9,11H2,(H2,26,33,34)(H2,27,28,29,31,32).
What are the key properties of 4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide?
4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 507.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 58016705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).