3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine

C28H26ClN5S — CID 160759086

About 3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine

3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine (PubChem CID 160759086) has the molecular formula C28H26ClN5S and a molecular weight of 500.07 g/mol. Its IUPAC name is 3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 160759086
• Molecular Formula: C28H26ClN5S
• Molecular Weight: 500.07 g/mol
• Exact Mass: 499.16
• IUPAC Name: 3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine
• SMILES: CC1C2CCC(CC2)C1Cc1cc(-c2cc3ccccc3s2)nc(-c2[nH]nc3nc(Cl)ccc23)n1
• InChI: InChI=1S/C28H26ClN5S/c1-15-16-6-8-17(9-7-16)21(15)13-19-14-22(24-12-18-4-2-3-5-23(18)35-24)31-28(30-19)26-20-10-11-25(29)32-27(20)34-33-26/h2-5,10-12,14-17,21H,6-9,13H2,1H3,(H,32,33,34)
• InChIKey: IRBIZFLLCWJZNF-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.07
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine (CID 160759086) is 3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine is CC1C2CCC(CC2)C1Cc1cc(-c2cc3ccccc3s2)nc(-c2[nH]nc3nc(Cl)ccc23)n1.

What is the InChIKey of 3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is IRBIZFLLCWJZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5S/c1-15-16-6-8-17(9-7-16)21(15)13-19-14-22(24-12-18-4-2-3-5-23(18)35-24)31-28(30-19)26-20-10-11-25(29)32-27(20)34-33-26/h2-5,10-12,14-17,21H,6-9,13H2,1H3,(H,32,33,34).

What are the key properties of 3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine?

3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 500.07 g/mol, XLogP of 7.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-benzothiophen-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-6-chloro-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 160759086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).