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

C33H38N8O4 — CID 87890876

IUPAC2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate
SMILESCN1CCN(C2CCC(n3nc(-c4ccc([N+]5(CC(=O)[O-])CC(c6ccccc6)OC5=O)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C33H38N8O4/c1-38-15-17-39(18-16-38)24-9-11-25(12-10-24)40-32-29(31(34)35-21-36-32)30(37-40)23-7-13-26(14-8-23)41(20-28(42)43)19-27(45-33(41)44)22-5-3-2-4-6-22/h2-8,13-14,21,24-25,27H,9-12,15-20H2,1H3,(H2-,34,35,36,37,42,43)
InChIKeyMXQQBDXCMOUDJS-UHFFFAOYSA-N
MW610.72 g/mol
LogP2.76
Rot. Bonds7

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

2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate (PubChem CID 87890876) has the molecular formula C33H38N8O4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate.

Molecular Properties

Compound Name2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate
PubChem CID87890876
Molecular FormulaC33H38N8O4
Molecular Weight610.72 g/mol
Exact Mass610.30
IUPAC Name2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate
SMILESCN1CCN(C2CCC(n3nc(-c4ccc([N+]5(CC(=O)[O-])CC(c6ccccc6)OC5=O)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C33H38N8O4/c1-38-15-17-39(18-16-38)24-9-11-25(12-10-24)40-32-29(31(34)35-21-36-32)30(37-40)23-7-13-26(14-8-23)41(20-28(42)43)19-27(45-33(41)44)22-5-3-2-4-6-22/h2-8,13-14,21,24-25,27H,9-12,15-20H2,1H3,(H2-,34,35,36,37,42,43)
InChIKeyMXQQBDXCMOUDJS-UHFFFAOYSA-N
XLogP2.76
TPSA142.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate?
The IUPAC name of 2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate (CID 87890876) is 2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate.
What is the SMILES notation for 2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate?
The canonical SMILES for 2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate is CN1CCN(C2CCC(n3nc(-c4ccc([N+]5(CC(=O)[O-])CC(c6ccccc6)OC5=O)cc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of 2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate?
The InChIKey is MXQQBDXCMOUDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O4/c1-38-15-17-39(18-16-38)24-9-11-25(12-10-24)40-32-29(31(34)35-21-36-32)30(37-40)23-7-13-26(14-8-23)41(20-28(42)43)19-27(45-33(41)44)22-5-3-2-4-6-22/h2-8,13-14,21,24-25,27H,9-12,15-20H2,1H3,(H2-,34,35,36,37,42,43).
What are the key properties of 2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate?
2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate has a molecular weight of 610.72 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate is sourced from PubChem (CID 87890876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).