4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

C26H30N6O2S — CID 78137234

About 4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (PubChem CID 78137234) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
• PubChem CID: 78137234
• Molecular Formula: C26H30N6O2S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.22
• IUPAC Name: 4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
• SMILES: Cc1cn2nc(C3CCCCN3C(=O)c3csc4c3CCCC4)cc2nc1N1CC(O)C(C#N)C1
• InChI: InChI=1S/C26H30N6O2S/c1-16-12-32-24(28-25(16)30-13-17(11-27)22(33)14-30)10-20(29-32)21-7-4-5-9-31(21)26(34)19-15-35-23-8-3-2-6-18(19)23/h10,12,15,17,21-22,33H,2-9,13-14H2,1H3
• InChIKey: RRNSJMLVNQMNPL-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?

The IUPAC name of 4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (CID 78137234) is 4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for 4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?

The canonical SMILES for 4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is Cc1cn2nc(C3CCCCN3C(=O)c3csc4c3CCCC4)cc2nc1N1CC(O)C(C#N)C1.

What is the InChIKey of 4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?

The InChIKey is RRNSJMLVNQMNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-16-12-32-24(28-25(16)30-13-17(11-27)22(33)14-30)10-20(29-32)21-7-4-5-9-31(21)26(34)19-15-35-23-8-3-2-6-18(19)23/h10,12,15,17,21-22,33H,2-9,13-14H2,1H3.

What are the key properties of 4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?

4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile has a molecular weight of 490.63 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 78137234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).