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;methane;molecular hydrogen

C25H32F4N6OS — CID 159006249

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;methane;molecular hydrogen

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;methane;molecular hydrogen (PubChem CID 159006249) has the molecular formula C25H32F4N6OS and a molecular weight of 540.63 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;methane;molecular hydrogen.

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;methane;molecular hydrogen
• PubChem CID: 159006249
• Molecular Formula: C25H32F4N6OS
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.23
• 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;methane;molecular hydrogen
• SMILES: C.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H]
• InChI: InChI=1S/C24H24F4N6OS.CH4.2H2/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);1H4;2*1H
• InChIKey: JRYMIKVHJGNKPW-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	6.53
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;methane;molecular hydrogen?

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;methane;molecular hydrogen (CID 159006249) 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;methane;molecular hydrogen.

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;methane;molecular hydrogen?

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;methane;molecular hydrogen is C.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].

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;methane;molecular hydrogen?

The InChIKey is JRYMIKVHJGNKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6OS.CH4.2H2/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);1H4;2*1H.

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;methane;molecular hydrogen?

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;methane;molecular hydrogen has a molecular weight of 540.63 g/mol, XLogP of 6.53, 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;methane;molecular hydrogen is sourced from PubChem (CID 159006249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).