3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C26H25ClN6O2 — CID 135218088

About 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135218088) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 135218088
• Molecular Formula: C26H25ClN6O2
• Molecular Weight: 488.98 g/mol
• Exact Mass: 488.17
• IUPAC Name: 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3[nH]nc4ncc(Cl)cc34)n2)cc1
• InChI: InChI=1S/C26H25ClN6O2/c1-13-2-4-14(5-3-13)19-11-20(30-22-16-8-6-15(7-9-16)21(22)26(34)35)31-25(29-19)23-18-10-17(27)12-28-24(18)33-32-23/h2-5,10-12,15-16,21-22H,6-9H2,1H3,(H,34,35)(H,28,32,33)(H,29,30,31)
• InChIKey: HEVKUTXVYNMWDN-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.98
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135218088) is 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3[nH]nc4ncc(Cl)cc34)n2)cc1.

What is the InChIKey of 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is HEVKUTXVYNMWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-13-2-4-14(5-3-13)19-11-20(30-22-16-8-6-15(7-9-16)21(22)26(34)35)31-25(29-19)23-18-10-17(27)12-28-24(18)33-32-23/h2-5,10-12,15-16,21-22H,6-9H2,1H3,(H,34,35)(H,28,32,33)(H,29,30,31).

What are the key properties of 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 488.98 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135218088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).