3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one

C24H26N8O2 — CID 121357771

IUPAC3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCN4CCOC4=O)n3)c2)cn1
InChIInChI=1S/C24H26N8O2/c1-30-10-7-21(29-30)20-15-26-22(18-6-3-5-17(13-18)19-14-27-31(2)16-19)28-23(20)25-8-4-9-32-11-12-34-24(32)33/h3,5-7,10,13-16H,4,8-9,11-12H2,1-2H3,(H,25,26,28)
InChIKeyQROSHQMASSQXLG-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.20
Rot. Bonds8

About 3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one

3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one (PubChem CID 121357771) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one
PubChem CID121357771
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCN4CCOC4=O)n3)c2)cn1
InChIInChI=1S/C24H26N8O2/c1-30-10-7-21(29-30)20-15-26-22(18-6-3-5-17(13-18)19-14-27-31(2)16-19)28-23(20)25-8-4-9-32-11-12-34-24(32)33/h3,5-7,10,13-16H,4,8-9,11-12H2,1-2H3,(H,25,26,28)
InChIKeyQROSHQMASSQXLG-UHFFFAOYSA-N
XLogP3.20
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one (CID 121357771) is 3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCN4CCOC4=O)n3)c2)cn1.
What is the InChIKey of 3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one?
The InChIKey is QROSHQMASSQXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-30-10-7-21(29-30)20-15-26-22(18-6-3-5-17(13-18)19-14-27-31(2)16-19)28-23(20)25-8-4-9-32-11-12-34-24(32)33/h3,5-7,10,13-16H,4,8-9,11-12H2,1-2H3,(H,25,26,28).
What are the key properties of 3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one?
3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one has a molecular weight of 458.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 121357771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).