1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C22H21BrN6O4 — CID 146222109

About 1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 146222109) has the molecular formula C22H21BrN6O4 and a molecular weight of 513.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 146222109
• Molecular Formula: C22H21BrN6O4
• Molecular Weight: 513.35 g/mol
• Exact Mass: 512.08
• IUPAC Name: 1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cc1ncc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4ccc(Br)cc4)c3=O)CC2)o1
• InChI: InChI=1S/C22H21BrN6O4/c1-14-24-11-18(33-14)21(31)27-8-6-22(32,7-9-27)12-28-13-25-19-17(20(28)30)10-26-29(19)16-4-2-15(23)3-5-16/h2-5,10-11,13,32H,6-9,12H2,1H3
• InChIKey: PIFQAEVPBRSUKR-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 119.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.35
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 146222109) is 1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1ncc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4ccc(Br)cc4)c3=O)CC2)o1.

What is the InChIKey of 1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is PIFQAEVPBRSUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O4/c1-14-24-11-18(33-14)21(31)27-8-6-22(32,7-9-27)12-28-13-25-19-17(20(28)30)10-26-29(19)16-4-2-15(23)3-5-16/h2-5,10-11,13,32H,6-9,12H2,1H3.

What are the key properties of 1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 513.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-5-[[4-hydroxy-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 146222109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).