2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile

C22H23ClN6O2S — CID 67495345

About 2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile

2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 67495345) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is 2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
• PubChem CID: 67495345
• Molecular Formula: C22H23ClN6O2S
• Molecular Weight: 470.99 g/mol
• Exact Mass: 470.13
• IUPAC Name: 2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
• SMILES: N#Cc1ccnc(N2CCC(S(=O)(=O)c3ccc(N4CCN5CCC=C5C4)cc3Cl)C2)n1
• InChI: InChI=1S/C22H23ClN6O2S/c23-20-12-17(28-11-10-27-8-1-2-18(27)14-28)3-4-21(20)32(30,31)19-6-9-29(15-19)22-25-7-5-16(13-24)26-22/h2-5,7,12,19H,1,6,8-11,14-15H2
• InChIKey: OJHQLPYRKPMBDO-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 93.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.99
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?

The IUPAC name of 2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile (CID 67495345) is 2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile.

What is the SMILES notation for 2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?

The canonical SMILES for 2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CCC(S(=O)(=O)c3ccc(N4CCN5CCC=C5C4)cc3Cl)C2)n1.

What is the InChIKey of 2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?

The InChIKey is OJHQLPYRKPMBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c23-20-12-17(28-11-10-27-8-1-2-18(27)14-28)3-4-21(20)32(30,31)19-6-9-29(15-19)22-25-7-5-16(13-24)26-22/h2-5,7,12,19H,1,6,8-11,14-15H2.

What are the key properties of 2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?

2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 470.99 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 67495345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).