2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid

C26H24N8O3 — CID 175151756

About 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid

2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid (PubChem CID 175151756) has the molecular formula C26H24N8O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid
• PubChem CID: 175151756
• Molecular Formula: C26H24N8O3
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.20
• IUPAC Name: 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid
• SMILES: CCn1cc(C(=O)O)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
• InChI: InChI=1S/C26H24N8O3/c1-3-33-13-19(26(35)36)31-23(33)17-6-4-15(5-7-17)12-34-24-18(11-30-34)10-27-22(32-24)20-21(16-8-9-16)28-14-29-25(20)37-2/h4-7,10-11,13-14,16H,3,8-9,12H2,1-2H3,(H,35,36)
• InChIKey: RSXZHVZHMACZQI-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 133.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid?

The IUPAC name of 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid (CID 175151756) is 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid is CCn1cc(C(=O)O)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.

What is the InChIKey of 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid?

The InChIKey is RSXZHVZHMACZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O3/c1-3-33-13-19(26(35)36)31-23(33)17-6-4-15(5-7-17)12-34-24-18(11-30-34)10-27-22(32-24)20-21(16-8-9-16)28-14-29-25(20)37-2/h4-7,10-11,13-14,16H,3,8-9,12H2,1-2H3,(H,35,36).

What are the key properties of 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid?

2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid has a molecular weight of 496.53 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid is sourced from PubChem (CID 175151756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).