4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C20H21F3N8O2S — CID 71082042

About 4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 71082042) has the molecular formula C20H21F3N8O2S and a molecular weight of 494.50 g/mol. Its IUPAC name is 4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 71082042
• Molecular Formula: C20H21F3N8O2S
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.15
• IUPAC Name: 4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: CN1CC(c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NCC(F)(F)F)c3n2)C=N1
• InChI: InChI=1S/C20H21F3N8O2S/c1-31-10-13(9-27-31)15-6-7-16-17(28-15)18(26-11-20(21,22)23)30-19(29-16)25-8-12-2-4-14(5-3-12)34(24,32)33/h2-7,9,13H,8,10-11H2,1H3,(H2,24,32,33)(H2,25,26,29,30)
• InChIKey: ZLJLCCNKHAYFMX-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 138.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 71082042) is 4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is CN1CC(c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NCC(F)(F)F)c3n2)C=N1.

What is the InChIKey of 4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The InChIKey is ZLJLCCNKHAYFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N8O2S/c1-31-10-13(9-27-31)15-6-7-16-17(28-15)18(26-11-20(21,22)23)30-19(29-16)25-8-12-2-4-14(5-3-12)34(24,32)33/h2-7,9,13H,8,10-11H2,1H3,(H2,24,32,33)(H2,25,26,29,30).

What are the key properties of 4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 494.50 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 71082042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).