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

C24H24F4N6OS — CID 58493675

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

1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (PubChem CID 58493675) has the molecular formula C24H24F4N6OS and a molecular weight of 520.56 g/mol. Its IUPAC name is 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
• PubChem CID: 58493675
• Molecular Formula: C24H24F4N6OS
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.17
• IUPAC Name: 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
• SMILES: Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1
• InChI: InChI=1S/C24H24F4N6OS/c1-14-8-20(33-32-14)29-19-10-21(34-12-23(25,13-34)16-4-5-16)31-22(30-19)36-18-6-2-15(3-7-18)9-17(35)11-24(26,27)28/h2-3,6-8,10,16H,4-5,9,11-13H2,1H3,(H2,29,30,31,32,33)
• InChIKey: HTWOAURKBKIQDN-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?

The IUPAC name of 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (CID 58493675) is 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]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-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?

The canonical SMILES for 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.

What is the InChIKey of 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?

The InChIKey is HTWOAURKBKIQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6OS/c1-14-8-20(33-32-14)29-19-10-21(34-12-23(25,13-34)16-4-5-16)31-22(30-19)36-18-6-2-15(3-7-18)9-17(35)11-24(26,27)28/h2-3,6-8,10,16H,4-5,9,11-13H2,1H3,(H2,29,30,31,32,33).

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

1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one has a molecular weight of 520.56 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 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-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 58493675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).