acetic acid;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

C33H40N8O4 — CID 20817027

About acetic acid;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

acetic acid;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 20817027) has the molecular formula C33H40N8O4 and a molecular weight of 612.74 g/mol. Its IUPAC name is acetic acid;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: acetic acid;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: 20817027
• Molecular Formula: C33H40N8O4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.32
• IUPAC Name: acetic acid;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: CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(N5CC(c6ccccc6)OC5=O)cc4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C31H36N8O2.C2H4O2/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;1-2(3)4/h2-10,20,23,25-26H,11-19H2,1H3,(H2,32,33,34);1H3,(H,3,4)
• InChIKey: XWEPEOVHTSNNEE-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of acetic acid;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 acetic acid;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 20817027) is acetic acid;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 acetic acid;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 acetic acid;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 CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(N5CC(c6ccccc6)OC5=O)cc4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of acetic acid;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 XWEPEOVHTSNNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2.C2H4O2/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;1-2(3)4/h2-10,20,23,25-26H,11-19H2,1H3,(H2,32,33,34);1H3,(H,3,4).

What are the key properties of acetic acid;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?

acetic acid;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 612.74 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;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 20817027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).