1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one

C22H21F4N7OS — CID 58154327

About 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one

1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (PubChem CID 58154327) has the molecular formula C22H21F4N7OS and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
• PubChem CID: 58154327
• Molecular Formula: C22H21F4N7OS
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.15
• IUPAC Name: 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
• SMILES: O=C(Cc1ccc(Sc2nc(Nc3ncn[nH]3)cc(N3CC(F)(C4CC4)C3)n2)cc1)CC(F)(F)F
• InChI: InChI=1S/C22H21F4N7OS/c23-21(14-3-4-14)10-33(11-21)18-8-17(29-19-27-12-28-32-19)30-20(31-18)35-16-5-1-13(2-6-16)7-15(34)9-22(24,25)26/h1-2,5-6,8,12,14H,3-4,7,9-11H2,(H2,27,28,29,30,31,32)
• InChIKey: NZEDMNPXCULKLB-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (CID 58154327) is 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is O=C(Cc1ccc(Sc2nc(Nc3ncn[nH]3)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-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?

The InChIKey is NZEDMNPXCULKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N7OS/c23-21(14-3-4-14)10-33(11-21)18-8-17(29-19-27-12-28-32-19)30-20(31-18)35-16-5-1-13(2-6-16)7-15(34)9-22(24,25)26/h1-2,5-6,8,12,14H,3-4,7,9-11H2,(H2,27,28,29,30,31,32).

What are the key properties of 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?

1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one has a molecular weight of 507.52 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 58154327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).