3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile

C24H27N7O3S — CID 141455553

About 3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile

3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile (PubChem CID 141455553) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

• Compound Name: 3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile
• PubChem CID: 141455553
• Molecular Formula: C24H27N7O3S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.19
• IUPAC Name: 3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile
• SMILES: CCOc1nc(Nc2cnn(CC(C)(C)C#N)c2C)nc2c1ccn2S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C24H27N7O3S/c1-5-34-22-19-11-12-31(35(32,33)14-18-9-7-6-8-10-18)21(19)28-23(29-22)27-20-13-26-30(17(20)2)16-24(3,4)15-25/h6-13H,5,14,16H2,1-4H3,(H,27,28,29)
• InChIKey: WZSGHIPPQDPMAQ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 127.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile?

The IUPAC name of 3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile (CID 141455553) is 3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile.

What is the SMILES notation for 3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile?

The canonical SMILES for 3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile is CCOc1nc(Nc2cnn(CC(C)(C)C#N)c2C)nc2c1ccn2S(=O)(=O)Cc1ccccc1.

What is the InChIKey of 3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile?

The InChIKey is WZSGHIPPQDPMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-5-34-22-19-11-12-31(35(32,33)14-18-9-7-6-8-10-18)21(19)28-23(29-22)27-20-13-26-30(17(20)2)16-24(3,4)15-25/h6-13H,5,14,16H2,1-4H3,(H,27,28,29).

What are the key properties of 3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile?

3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile has a molecular weight of 493.59 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 141455553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).