4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C24H21F4N7O2S — CID 45108095

About 4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 45108095) has the molecular formula C24H21F4N7O2S and a molecular weight of 547.54 g/mol. Its IUPAC name is 4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• PubChem CID: 45108095
• Molecular Formula: C24H21F4N7O2S
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.14
• IUPAC Name: 4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• SMILES: C[C@@H](Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3ccc(F)nc3)ccc2n1)c1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C24H21F4N7O2S/c1-13(14-2-5-16(6-3-14)38(29,36)37)31-22-33-18-8-7-17(15-4-9-19(25)30-12-15)32-20(18)21(34-22)35-23(10-11-23)24(26,27)28/h2-9,12-13H,10-11H2,1H3,(H2,29,36,37)(H2,31,33,34,35)/t13-/m1/s1
• InChIKey: LDZRYBNUDOLXNM-CYBMUJFWSA-N
• XLogP: 4.55
• TPSA: 135.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
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-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The IUPAC name of 4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 45108095) is 4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The canonical SMILES for 4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is C[C@@H](Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3ccc(F)nc3)ccc2n1)c1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The InChIKey is LDZRYBNUDOLXNM-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21F4N7O2S/c1-13(14-2-5-16(6-3-14)38(29,36)37)31-22-33-18-8-7-17(15-4-9-19(25)30-12-15)32-20(18)21(34-22)35-23(10-11-23)24(26,27)28/h2-9,12-13H,10-11H2,1H3,(H2,29,36,37)(H2,31,33,34,35)/t13-/m1/s1.

What are the key properties of 4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 547.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 45108095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).