2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile

C23H24N8O2S — CID 58180964

About 2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 58180964) has the molecular formula C23H24N8O2S and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile
• PubChem CID: 58180964
• Molecular Formula: C23H24N8O2S
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.17
• IUPAC Name: 2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile
• SMILES: CC(CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/C23H24N8O2S/c1-17(31-15-19(13-28-31)22-20-6-7-25-23(20)27-16-26-22)14-29-8-10-30(11-9-29)34(32,33)21-5-3-2-4-18(21)12-24/h2-7,13,15-17H,8-11,14H2,1H3,(H,25,26,27)
• InChIKey: GPTWARCQRVPQTH-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 123.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile (CID 58180964) is 2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile.

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

The canonical SMILES for 2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile is CC(CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of 2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile?

The InChIKey is GPTWARCQRVPQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2S/c1-17(31-15-19(13-28-31)22-20-6-7-25-23(20)27-16-26-22)14-29-8-10-30(11-9-29)34(32,33)21-5-3-2-4-18(21)12-24/h2-7,13,15-17H,8-11,14H2,1H3,(H,25,26,27).

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

2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 476.57 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 58180964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).