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

C25H23FN6OS — CID 59611788

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

2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)ethanone (PubChem CID 59611788) has the molecular formula C25H23FN6OS and a molecular weight of 474.57 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-fluorophenyl)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-fluorophenyl)ethanone
• PubChem CID: 59611788
• Molecular Formula: C25H23FN6OS
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.16
• IUPAC Name: 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)ethanone
• SMILES: Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4ccccc4F)cc3)n2)n[nH]1
• InChI: InChI=1S/C25H23FN6OS/c1-16-13-23(31-30-16)27-22-15-24(32-11-4-12-32)29-25(28-22)34-18-9-7-17(8-10-18)14-21(33)19-5-2-3-6-20(19)26/h2-3,5-10,13,15H,4,11-12,14H2,1H3,(H2,27,28,29,30,31)
• InChIKey: PKETVAPWFXNTEZ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	5.18
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-fluorophenyl)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-fluorophenyl)ethanone (CID 59611788) is 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)ethanone is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4ccccc4F)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-fluorophenyl)ethanone?

The InChIKey is PKETVAPWFXNTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6OS/c1-16-13-23(31-30-16)27-22-15-24(32-11-4-12-32)29-25(28-22)34-18-9-7-17(8-10-18)14-21(33)19-5-2-3-6-20(19)26/h2-3,5-10,13,15H,4,11-12,14H2,1H3,(H2,27,28,29,30,31).

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-fluorophenyl)ethanone?

2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)ethanone has a molecular weight of 474.57 g/mol, XLogP of 5.18, 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-fluorophenyl)ethanone is sourced from PubChem (CID 59611788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).