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

C25H23F4N5OS — CID 58154317

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

1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (PubChem CID 58154317) has the molecular formula C25H23F4N5OS and a molecular weight of 517.55 g/mol. Its IUPAC name is 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
• PubChem CID: 58154317
• Molecular Formula: C25H23F4N5OS
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.16
• IUPAC Name: 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
• SMILES: O=C(Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)CC(F)(F)F
• InChI: InChI=1S/C25H23F4N5OS/c26-24(17-6-7-17)14-34(15-24)22-12-21(31-20-3-1-2-10-30-20)32-23(33-22)36-19-8-4-16(5-9-19)11-18(35)13-25(27,28)29/h1-5,8-10,12,17H,6-7,11,13-15H2,(H,30,31,32,33)
• InChIKey: UAOVXKWSZCWBBF-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (CID 58154317) is 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.

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

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

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

The InChIKey is UAOVXKWSZCWBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5OS/c26-24(17-6-7-17)14-34(15-24)22-12-21(31-20-3-1-2-10-30-20)32-23(33-22)36-19-8-4-16(5-9-19)11-18(35)13-25(27,28)29/h1-5,8-10,12,17H,6-7,11,13-15H2,(H,30,31,32,33).

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

1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one has a molecular weight of 517.55 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 58154317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).