1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen

C26H35FN6OS — CID 159108479

About 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen

1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen (PubChem CID 159108479) has the molecular formula C26H35FN6OS and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen
• PubChem CID: 159108479
• Molecular Formula: C26H35FN6OS
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.26
• IUPAC Name: 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen
• SMILES: C.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.[H][H].[H][H]
• InChI: InChI=1S/C25H27FN6OS.CH4.2H2/c1-15-10-22(31-30-15)27-21-12-23(32-13-25(26,14-32)18-6-7-18)29-24(28-21)34-19-8-2-16(3-9-19)11-20(33)17-4-5-17;;;/h2-3,8-10,12,17-18H,4-7,11,13-14H2,1H3,(H2,27,28,29,30,31);1H4;2*1H
• InChIKey: KEENSXVSFOZFLB-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
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-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen?

The IUPAC name of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen (CID 159108479) is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen.

What is the SMILES notation for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen?

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

What is the InChIKey of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen?

The InChIKey is KEENSXVSFOZFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6OS.CH4.2H2/c1-15-10-22(31-30-15)27-21-12-23(32-13-25(26,14-32)18-6-7-18)29-24(28-21)34-19-8-2-16(3-9-19)11-20(33)17-4-5-17;;;/h2-3,8-10,12,17-18H,4-7,11,13-14H2,1H3,(H2,27,28,29,30,31);1H4;2*1H.

What are the key properties of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen?

1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen has a molecular weight of 498.67 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 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-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen is sourced from PubChem (CID 159108479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).