3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine

C32H36N4OS — CID 166137833

About 3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine

3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 166137833) has the molecular formula C32H36N4OS and a molecular weight of 524.73 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 166137833
• Molecular Formula: C32H36N4OS
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.26
• IUPAC Name: 3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: CC1CCCN1C1(C)CCc2ccc(-c3cnc4n[nH]c(-c5ccc(S(=O)C6CC6)cc5)c4c3)cc2CC1
• InChI: InChI=1S/C32H36N4OS/c1-21-4-3-17-36(21)32(2)15-13-22-5-6-24(18-25(22)14-16-32)26-19-29-30(34-35-31(29)33-20-26)23-7-9-27(10-8-23)38(37)28-11-12-28/h5-10,18-21,28H,3-4,11-17H2,1-2H3,(H,33,34,35)
• InChIKey: HMMAGJWNKUFGFY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine (CID 166137833) is 3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine is CC1CCCN1C1(C)CCc2ccc(-c3cnc4n[nH]c(-c5ccc(S(=O)C6CC6)cc5)c4c3)cc2CC1.

What is the InChIKey of 3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is HMMAGJWNKUFGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4OS/c1-21-4-3-17-36(21)32(2)15-13-22-5-6-24(18-25(22)14-16-32)26-19-29-30(34-35-31(29)33-20-26)23-7-9-27(10-8-23)38(37)28-11-12-28/h5-10,18-21,28H,3-4,11-17H2,1-2H3,(H,33,34,35).

What are the key properties of 3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine?

3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 524.73 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 166137833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).