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

C25H21N5O4 — CID 155512592

IUPAC(2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCN(c4ncccn4)CC3)c1)C2=O
InChIInChI=1S/C25H21N5O4/c26-23(32)19-7-2-6-18-21(31)20(34-22(18)19)15-16-4-1-5-17(14-16)24(33)29-10-12-30(13-11-29)25-27-8-3-9-28-25/h1-9,14-15H,10-13H2,(H2,26,32)/b20-15-
InChIKeyZNPIDBLWNIOEOK-HKWRFOASSA-N
MW455.47 g/mol
LogP2.15
Rot. Bonds4

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

(2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide (PubChem CID 155512592) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
PubChem CID155512592
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC Name(2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCN(c4ncccn4)CC3)c1)C2=O
InChIInChI=1S/C25H21N5O4/c26-23(32)19-7-2-6-18-21(31)20(34-22(18)19)15-16-4-1-5-17(14-16)24(33)29-10-12-30(13-11-29)25-27-8-3-9-28-25/h1-9,14-15H,10-13H2,(H2,26,32)/b20-15-
InChIKeyZNPIDBLWNIOEOK-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-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide with MolForge

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Related Compounds

Sun 8399
CID 131339
3,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]furan-2-carboxamide
CID 16067639
3-Chloro-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18327916
3-Methyl-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328103
4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328121
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866401
(S)-4-((N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamido)methyl)piperidine-1-carboxamide
CID 46886134
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide
CID 46886479
2-[4-[4-(6-Amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
CID 138667943
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-[(2-Bromophenyl)methoxy]phenyl]-[4-(2-pyrimidinyl)-1-piperazinyl]methanone
CID 2481623
[3-(Methoxymethyl)-1-benzofuran-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 8152006

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide (CID 155512592) is (2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCN(c4ncccn4)CC3)c1)C2=O.
What is the InChIKey of (2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The InChIKey is ZNPIDBLWNIOEOK-HKWRFOASSA-N. The full InChI is InChI=1S/C25H21N5O4/c26-23(32)19-7-2-6-18-21(31)20(34-22(18)19)15-16-4-1-5-17(14-16)24(33)29-10-12-30(13-11-29)25-27-8-3-9-28-25/h1-9,14-15H,10-13H2,(H2,26,32)/b20-15-.
What are the key properties of (2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
(2Z)-3-oxo-2-[[3-(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-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155512592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).