(2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide

C25H23N5O3 — CID 155560098

IUPAC(2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(CN3CCN(c4ncccn4)CC3)cc1)C2=O
InChIInChI=1S/C25H23N5O3/c26-24(32)20-4-1-3-19-22(31)21(33-23(19)20)15-17-5-7-18(8-6-17)16-29-11-13-30(14-12-29)25-27-9-2-10-28-25/h1-10,15H,11-14,16H2,(H2,26,32)/b21-15-
InChIKeyBVPPYCMTRZYFQG-QNGOZBTKSA-N
MW441.49 g/mol
LogP2.51
Rot. Bonds5

About (2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide

(2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide (PubChem CID 155560098) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
PubChem CID155560098
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name(2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(CN3CCN(c4ncccn4)CC3)cc1)C2=O
InChIInChI=1S/C25H23N5O3/c26-24(32)20-4-1-3-19-22(31)21(33-23(19)20)15-17-5-7-18(8-6-17)16-29-11-13-30(14-12-29)25-27-9-2-10-28-25/h1-10,15H,11-14,16H2,(H2,26,32)/b21-15-
InChIKeyBVPPYCMTRZYFQG-QNGOZBTKSA-N
XLogP2.51
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide with MolForge

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Related Compounds

Sun 8399
CID 131339
[4-(4-Methoxyphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950864
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide
CID 46886479
2-(4-Dibenzofuran-4-ylmethyl-piperazin-1-yl)-pyrimidine
CID 44304600
(2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155512592
(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155514140
(2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155517403
(2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155523123
(2Z)-2-[[4-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155526203
(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155527948
(2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155536588
(2Z)-3-oxo-2-[[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155549878

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide (CID 155560098) is (2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1ccc(CN3CCN(c4ncccn4)CC3)cc1)C2=O.
What is the InChIKey of (2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?
The InChIKey is BVPPYCMTRZYFQG-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H23N5O3/c26-24(32)20-4-1-3-19-22(31)21(33-23(19)20)15-17-5-7-18(8-6-17)16-29-11-13-30(14-12-29)25-27-9-2-10-28-25/h1-10,15H,11-14,16H2,(H2,26,32)/b21-15-.
What are the key properties of (2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?
(2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155560098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).