2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone

C25H22F2N6OS — CID 58114401

About 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone

2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone (PubChem CID 58114401) has the molecular formula C25H22F2N6OS and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone
• PubChem CID: 58114401
• Molecular Formula: C25H22F2N6OS
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.15
• IUPAC Name: 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone
• SMILES: Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4c(F)cccc4F)cc3)n2)n[nH]1
• InChI: InChI=1S/C25H22F2N6OS/c1-15-12-22(32-31-15)28-21-14-23(33-10-3-11-33)30-25(29-21)35-17-8-6-16(7-9-17)13-20(34)24-18(26)4-2-5-19(24)27/h2,4-9,12,14H,3,10-11,13H2,1H3,(H2,28,29,30,31,32)
• InChIKey: NMZHTZLPHXSLGJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone?

The IUPAC name of 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone (CID 58114401) is 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone.

What is the SMILES notation for 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone?

The canonical SMILES for 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4c(F)cccc4F)cc3)n2)n[nH]1.

What is the InChIKey of 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone?

The InChIKey is NMZHTZLPHXSLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6OS/c1-15-12-22(32-31-15)28-21-14-23(33-10-3-11-33)30-25(29-21)35-17-8-6-16(7-9-17)13-20(34)24-18(26)4-2-5-19(24)27/h2,4-9,12,14H,3,10-11,13H2,1H3,(H2,28,29,30,31,32).

What are the key properties of 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone?

2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone has a molecular weight of 492.56 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 58114401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).