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

C23H21ClN6OS2 — CID 59611822

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

2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chlorothiophen-2-yl)ethanone (PubChem CID 59611822) has the molecular formula C23H21ClN6OS2 and a molecular weight of 497.05 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-(3-chlorothiophen-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chlorothiophen-2-yl)ethanone
• PubChem CID: 59611822
• Molecular Formula: C23H21ClN6OS2
• Molecular Weight: 497.05 g/mol
• Exact Mass: 496.09
• IUPAC Name: 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chlorothiophen-2-yl)ethanone
• SMILES: Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4sccc4Cl)cc3)n2)n[nH]1
• InChI: InChI=1S/C23H21ClN6OS2/c1-14-11-20(29-28-14)25-19-13-21(30-8-2-9-30)27-23(26-19)33-16-5-3-15(4-6-16)12-18(31)22-17(24)7-10-32-22/h3-7,10-11,13H,2,8-9,12H2,1H3,(H2,25,26,27,28,29)
• InChIKey: HIECMVXPCPQMEF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.05
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3-chlorothiophen-2-yl)ethanone?

The IUPAC name of 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chlorothiophen-2-yl)ethanone (CID 59611822) is 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chlorothiophen-2-yl)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-(3-chlorothiophen-2-yl)ethanone?

The canonical SMILES for 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chlorothiophen-2-yl)ethanone is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4sccc4Cl)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-(3-chlorothiophen-2-yl)ethanone?

The InChIKey is HIECMVXPCPQMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6OS2/c1-14-11-20(29-28-14)25-19-13-21(30-8-2-9-30)27-23(26-19)33-16-5-3-15(4-6-16)12-18(31)22-17(24)7-10-32-22/h3-7,10-11,13H,2,8-9,12H2,1H3,(H2,25,26,27,28,29).

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-(3-chlorothiophen-2-yl)ethanone?

2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chlorothiophen-2-yl)ethanone has a molecular weight of 497.05 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 59611822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).