4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C21H23F3N6O4S2 — CID 143922086

About 4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 143922086) has the molecular formula C21H23F3N6O4S2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• PubChem CID: 143922086
• Molecular Formula: C21H23F3N6O4S2
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.12
• IUPAC Name: 4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• SMILES: CC(Nc1nc(NCC(F)(F)F)c2nc(/C=C/CS(C)(=O)=O)ccc2n1)c1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C21H23F3N6O4S2/c1-13(14-5-8-16(9-6-14)36(25,33)34)27-20-29-17-10-7-15(4-3-11-35(2,31)32)28-18(17)19(30-20)26-12-21(22,23)24/h3-10,13H,11-12H2,1-2H3,(H2,25,33,34)(H2,26,27,29,30)/b4-3+
• InChIKey: GCQQLERTUCKYSN-ONEGZZNKSA-N
• XLogP: 2.88
• TPSA: 157.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The IUPAC name of 4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 143922086) is 4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The canonical SMILES for 4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is CC(Nc1nc(NCC(F)(F)F)c2nc(/C=C/CS(C)(=O)=O)ccc2n1)c1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The InChIKey is GCQQLERTUCKYSN-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H23F3N6O4S2/c1-13(14-5-8-16(9-6-14)36(25,33)34)27-20-29-17-10-7-15(4-3-11-35(2,31)32)28-18(17)19(30-20)26-12-21(22,23)24/h3-10,13H,11-12H2,1-2H3,(H2,25,33,34)(H2,26,27,29,30)/b4-3+.

What are the key properties of 4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 544.58 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 143922086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).