2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C25H32N8O2S — CID 67390844

About 2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67390844) has the molecular formula C25H32N8O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is 2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67390844
• Molecular Formula: C25H32N8O2S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.24
• IUPAC Name: 2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(S(=O)(=O)C3CCCCC3)CC2)C1
• InChI: InChI=1S/C25H32N8O2S/c26-10-9-25(33-15-19(14-30-33)23-22-6-11-27-24(22)29-18-28-23)16-31(17-25)20-7-12-32(13-8-20)36(34,35)21-4-2-1-3-5-21/h6,11,14-15,18,20-21H,1-5,7-9,12-13,16-17H2,(H,27,28,29)
• InChIKey: KWFYWZIQQLCRFX-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 123.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67390844) is 2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(S(=O)(=O)C3CCCCC3)CC2)C1.

What is the InChIKey of 2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is KWFYWZIQQLCRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2S/c26-10-9-25(33-15-19(14-30-33)23-22-6-11-27-24(22)29-18-28-23)16-31(17-25)20-7-12-32(13-8-20)36(34,35)21-4-2-1-3-5-21/h6,11,14-15,18,20-21H,1-5,7-9,12-13,16-17H2,(H,27,28,29).

What are the key properties of 2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 508.65 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1-cyclohexylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67390844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).