4-[[[6-(6-fluoro-3-pyridinyl)-4-[methyl(2,2,2-trifluoroethyl)amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C22H19F4N7O2S — CID 71592842

About 4-[[[6-(6-fluoro-3-pyridinyl)-4-[methyl(2,2,2-trifluoroethyl)amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

4-[[[6-(6-fluoro-3-pyridinyl)-4-[methyl(2,2,2-trifluoroethyl)amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 71592842) has the molecular formula C22H19F4N7O2S and a molecular weight of 521.50 g/mol. Its IUPAC name is 4-[[[6-(6-fluoro-3-pyridinyl)-4-[methyl(2,2,2-trifluoroethyl)amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[6-(6-fluoro-3-pyridinyl)-4-[methyl(2,2,2-trifluoroethyl)amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 71592842
• Molecular Formula: C22H19F4N7O2S
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.13
• IUPAC Name: 4-[[[6-(6-fluoro-3-pyridinyl)-4-[methyl(2,2,2-trifluoroethyl)amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: CN(CC(F)(F)F)c1nc(NCc2ccc(S(N)(=O)=O)cc2)nc2ccc(-c3ccc(F)nc3)nc12
• InChI: InChI=1S/C22H19F4N7O2S/c1-33(12-22(24,25)26)20-19-17(8-7-16(30-19)14-4-9-18(23)28-11-14)31-21(32-20)29-10-13-2-5-15(6-3-13)36(27,34)35/h2-9,11H,10,12H2,1H3,(H2,27,34,35)(H,29,31,32)
• InChIKey: OFTROSCGPHOLPZ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 126.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[[6-(6-fluoro-3-pyridinyl)-4-[methyl(2,2,2-trifluoroethyl)amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 71592842) is 4-[[[6-(6-fluoro-3-pyridinyl)-4-[methyl(2,2,2-trifluoroethyl)amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

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

The canonical SMILES for 4-[[[6-(6-fluoro-3-pyridinyl)-4-[methyl(2,2,2-trifluoroethyl)amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is CN(CC(F)(F)F)c1nc(NCc2ccc(S(N)(=O)=O)cc2)nc2ccc(-c3ccc(F)nc3)nc12.

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

The InChIKey is OFTROSCGPHOLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N7O2S/c1-33(12-22(24,25)26)20-19-17(8-7-16(30-19)14-4-9-18(23)28-11-14)31-21(32-20)29-10-13-2-5-15(6-3-13)36(27,34)35/h2-9,11H,10,12H2,1H3,(H2,27,34,35)(H,29,31,32).

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

4-[[[6-(6-fluoro-3-pyridinyl)-4-[methyl(2,2,2-trifluoroethyl)amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 521.50 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-(6-fluoro-3-pyridinyl)-4-[methyl(2,2,2-trifluoroethyl)amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 71592842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).