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

C32H30ClN5 — CID 159837560

About 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine

5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 159837560) has the molecular formula C32H30ClN5 and a molecular weight of 520.08 g/mol. Its IUPAC name is 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 159837560
• Molecular Formula: C32H30ClN5
• Molecular Weight: 520.08 g/mol
• Exact Mass: 519.22
• IUPAC Name: 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: CC1C2CCC(CC2)C1Cc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2[nH]nc3ncc(Cl)cc23)n1
• InChI: InChI=1S/C32H30ClN5/c1-19-20-7-11-23(12-8-20)27(19)16-26-17-29(24-13-9-22(10-14-24)21-5-3-2-4-6-21)36-32(35-26)30-28-15-25(33)18-34-31(28)38-37-30/h2-6,9-10,13-15,17-20,23,27H,7-8,11-12,16H2,1H3,(H,34,37,38)
• InChIKey: PGZPCRRYRITFQY-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 67.35 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	520.08
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 159837560) is 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine is CC1C2CCC(CC2)C1Cc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2[nH]nc3ncc(Cl)cc23)n1.

What is the InChIKey of 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is PGZPCRRYRITFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5/c1-19-20-7-11-23(12-8-20)27(19)16-26-17-29(24-13-9-22(10-14-24)21-5-3-2-4-6-21)36-32(35-26)30-28-15-25(33)18-34-31(28)38-37-30/h2-6,9-10,13-15,17-20,23,27H,7-8,11-12,16H2,1H3,(H,34,37,38).

What are the key properties of 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 520.08 g/mol, XLogP of 8.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 159837560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).