(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide

C25H21N5O4 — CID 155568616

IUPAC(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ncccn4)CC3)cc1)C2=O
InChIInChI=1S/C25H21N5O4/c26-23(32)19-4-1-3-18-21(31)20(34-22(18)19)15-16-5-7-17(8-6-16)24(33)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h1-10,15H,11-14H2,(H2,26,32)/b20-15-
InChIKeyFNXDYTIQYSVRMD-HKWRFOASSA-N
MW455.47 g/mol
LogP2.15
Rot. Bonds4

About (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide

(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide (PubChem CID 155568616) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
PubChem CID155568616
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC Name(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ncccn4)CC3)cc1)C2=O
InChIInChI=1S/C25H21N5O4/c26-23(32)19-4-1-3-18-21(31)20(34-22(18)19)15-16-5-7-17(8-6-16)24(33)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h1-10,15H,11-14H2,(H2,26,32)/b20-15-
InChIKeyFNXDYTIQYSVRMD-HKWRFOASSA-N
XLogP2.15
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.15
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-ylpiperazine-1-carbonyl)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
3,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]furan-2-carboxamide
CID 16067639
4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328121
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide
CID 46886479
2-[4-[4-(2-Aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
CID 138668243
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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide (CID 155568616) is (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ncccn4)CC3)cc1)C2=O.
What is the InChIKey of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The InChIKey is FNXDYTIQYSVRMD-HKWRFOASSA-N. The full InChI is InChI=1S/C25H21N5O4/c26-23(32)19-4-1-3-18-21(31)20(34-22(18)19)15-16-5-7-17(8-6-16)24(33)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h1-10,15H,11-14H2,(H2,26,32)/b20-15-.
What are the key properties of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 2.15, 4 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-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155568616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).