1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone

C26H26FN5OS — CID 58154323

About 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone

1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 58154323) has the molecular formula C26H26FN5OS and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
• PubChem CID: 58154323
• Molecular Formula: C26H26FN5OS
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.18
• IUPAC Name: 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
• SMILES: O=C(Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1
• InChI: InChI=1S/C26H26FN5OS/c27-26(19-8-9-19)15-32(16-26)24-14-23(29-22-3-1-2-12-28-22)30-25(31-24)34-20-10-4-17(5-11-20)13-21(33)18-6-7-18/h1-5,10-12,14,18-19H,6-9,13,15-16H2,(H,28,29,30,31)
• InChIKey: WVMJKAXPAZWVMS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?

The IUPAC name of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone (CID 58154323) is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone.

What is the SMILES notation for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?

The canonical SMILES for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone is O=C(Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1.

What is the InChIKey of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?

The InChIKey is WVMJKAXPAZWVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5OS/c27-26(19-8-9-19)15-32(16-26)24-14-23(29-22-3-1-2-12-28-22)30-25(31-24)34-20-10-4-17(5-11-20)13-21(33)18-6-7-18/h1-5,10-12,14,18-19H,6-9,13,15-16H2,(H,28,29,30,31).

What are the key properties of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?

1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone has a molecular weight of 475.59 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 58154323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).