3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide

C23H18ClF4N7OS — CID 70927244

About 3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide

3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide (PubChem CID 70927244) has the molecular formula C23H18ClF4N7OS and a molecular weight of 551.96 g/mol. Its IUPAC name is 3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide
• PubChem CID: 70927244
• Molecular Formula: C23H18ClF4N7OS
• Molecular Weight: 551.96 g/mol
• Exact Mass: 551.09
• IUPAC Name: 3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide
• SMILES: NS(=O)c1cc(Cl)cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)nc4)ccc3n2)c1
• InChI: InChI=1S/C23H18ClF4N7OS/c24-14-7-12(8-15(9-14)37(29)36)10-31-21-33-17-3-2-16(13-1-4-18(25)30-11-13)32-19(17)20(34-21)35-22(5-6-22)23(26,27)28/h1-4,7-9,11H,5-6,10,29H2,(H2,31,33,34,35)
• InChIKey: QWDVRADMKUBKBK-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 118.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.96
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide?

The IUPAC name of 3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide (CID 70927244) is 3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide.

What is the SMILES notation for 3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide?

The canonical SMILES for 3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide is NS(=O)c1cc(Cl)cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)nc4)ccc3n2)c1.

What is the InChIKey of 3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide?

The InChIKey is QWDVRADMKUBKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N7OS/c24-14-7-12(8-15(9-14)37(29)36)10-31-21-33-17-3-2-16(13-1-4-18(25)30-11-13)32-19(17)20(34-21)35-22(5-6-22)23(26,27)28/h1-4,7-9,11H,5-6,10,29H2,(H2,31,33,34,35).

What are the key properties of 3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide?

3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide has a molecular weight of 551.96 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide is sourced from PubChem (CID 70927244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).