(2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one

C26H26N4O3 — CID 134143791

IUPAC(2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CCN(c4ncccn4)CC3)cc1)C2
InChIInChI=1S/C26H26N4O3/c1-32-23-16-19-15-20(25(31)22(19)17-24(23)33-2)14-18-4-6-21(7-5-18)29-10-12-30(13-11-29)26-27-8-3-9-28-26/h3-9,14,16-17H,10-13,15H2,1-2H3/b20-14+
InChIKeyXMWPTWSKZWNVFU-XSFVSMFZSA-N
MW442.52 g/mol
LogP3.64
Rot. Bonds5

About (2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one

(2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one (PubChem CID 134143791) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
PubChem CID134143791
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name(2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CCN(c4ncccn4)CC3)cc1)C2
InChIInChI=1S/C26H26N4O3/c1-32-23-16-19-15-20(25(31)22(19)17-24(23)33-2)14-18-4-6-21(7-5-18)29-10-12-30(13-11-29)26-27-8-3-9-28-26/h3-9,14,16-17H,10-13,15H2,1-2H3/b20-14+
InChIKeyXMWPTWSKZWNVFU-XSFVSMFZSA-N
XLogP3.64
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one (CID 134143791) is (2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CCN(c4ncccn4)CC3)cc1)C2.
What is the InChIKey of (2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one?
The InChIKey is XMWPTWSKZWNVFU-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-32-23-16-19-15-20(25(31)22(19)17-24(23)33-2)14-18-4-6-21(7-5-18)29-10-12-30(13-11-29)26-27-8-3-9-28-26/h3-9,14,16-17H,10-13,15H2,1-2H3/b20-14+.
What are the key properties of (2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one?
(2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one has a molecular weight of 442.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,6-dimethoxy-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 134143791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).