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

C23H24N8O2S — CID 58180964

IUPAC2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=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)
InChIKeyGPTWARCQRVPQTH-UHFFFAOYSA-N
MW476.57 g/mol
LogP2.26
Rot. Bonds6

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 Name2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID58180964
Molecular FormulaC23H24N8O2S
Molecular Weight476.57 g/mol
Exact Mass476.17
IUPAC Name2-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=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)
InChIKeyGPTWARCQRVPQTH-UHFFFAOYSA-N
XLogP2.26
TPSA123.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).