3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one

C31H36N8O2 — CID 20817028

About 3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one

3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 20817028) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 20817028
• Molecular Formula: C31H36N8O2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.30
• IUPAC Name: 3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(N5CC(c6ccccc6)OC5=O)cc4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C31H36N8O2/c1-36-15-17-37(18-16-36)23-11-13-25(14-12-23)39-30-27(29(32)33-20-34-30)28(35-39)22-7-9-24(10-8-22)38-19-26(41-31(38)40)21-5-3-2-4-6-21/h2-10,20,23,25-26H,11-19H2,1H3,(H2,32,33,34)
• InChIKey: WHVRUUCQHZTWOA-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 105.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one (CID 20817028) is 3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one is CN1CCN(C2CCC(n3nc(-c4ccc(N5CC(c6ccccc6)OC5=O)cc4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of 3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one?

The InChIKey is WHVRUUCQHZTWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-36-15-17-37(18-16-36)23-11-13-25(14-12-23)39-30-27(29(32)33-20-34-30)28(35-39)22-7-9-24(10-8-22)38-19-26(41-31(38)40)21-5-3-2-4-6-21/h2-10,20,23,25-26H,11-19H2,1H3,(H2,32,33,34).

What are the key properties of 3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one?

3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 552.68 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 20817028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).