2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C22H22N8O4S — CID 155109137

About 2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155109137) has the molecular formula C22H22N8O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 155109137
• Molecular Formula: C22H22N8O4S
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.15
• IUPAC Name: 2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: Cn1nccc1-c1ccc(Nc2nc(NCCS(C)(=O)=O)c3c(C#N)c[nH]c3n2)c2c1OCCO2
• InChI: InChI=1S/C22H22N8O4S/c1-30-16(5-6-26-30)14-3-4-15(19-18(14)33-8-9-34-19)27-22-28-20(24-7-10-35(2,31)32)17-13(11-23)12-25-21(17)29-22/h3-6,12H,7-10H2,1-2H3,(H3,24,25,27,28,29)
• InChIKey: NRGXCDFURKTQFW-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155109137) is 2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cn1nccc1-c1ccc(Nc2nc(NCCS(C)(=O)=O)c3c(C#N)c[nH]c3n2)c2c1OCCO2.

What is the InChIKey of 2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is NRGXCDFURKTQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O4S/c1-30-16(5-6-26-30)14-3-4-15(19-18(14)33-8-9-34-19)27-22-28-20(24-7-10-35(2,31)32)17-13(11-23)12-25-21(17)29-22/h3-6,12H,7-10H2,1-2H3,(H3,24,25,27,28,29).

What are the key properties of 2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 494.54 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(2-methylsulfonylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155109137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).