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

C24H21N5O3 — CID 155514140

IUPAC(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(N3CCN(c4ncccn4)CC3)cc1)C2=O
InChIInChI=1S/C24H21N5O3/c25-23(31)19-4-1-3-18-21(30)20(32-22(18)19)15-16-5-7-17(8-6-16)28-11-13-29(14-12-28)24-26-9-2-10-27-24/h1-10,15H,11-14H2,(H2,25,31)/b20-15-
InChIKeyZFNHGEZMVBWGNY-HKWRFOASSA-N
MW427.46 g/mol
LogP2.52
Rot. Bonds4

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

(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide (PubChem CID 155514140) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide
PubChem CID155514140
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(N3CCN(c4ncccn4)CC3)cc1)C2=O
InChIInChI=1S/C24H21N5O3/c25-23(31)19-4-1-3-18-21(30)20(32-22(18)19)15-16-5-7-17(8-6-16)28-11-13-29(14-12-28)24-26-9-2-10-27-24/h1-10,15H,11-14H2,(H2,25,31)/b20-15-
InChIKeyZFNHGEZMVBWGNY-HKWRFOASSA-N
XLogP2.52
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
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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Related Compounds

(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide
CID 46886479
3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58522611
3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide
CID 58522689
2-(4-Dibenzofuran-4-ylmethyl-piperazin-1-yl)-pyrimidine
CID 44304600
6-[3-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one
CID 62706849
N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide
CID 127029411
(2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155512592
(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
N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 155530931

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide (CID 155514140) is (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1ccc(N3CCN(c4ncccn4)CC3)cc1)C2=O.
What is the InChIKey of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The InChIKey is ZFNHGEZMVBWGNY-HKWRFOASSA-N. The full InChI is InChI=1S/C24H21N5O3/c25-23(31)19-4-1-3-18-21(30)20(32-22(18)19)15-16-5-7-17(8-6-16)28-11-13-29(14-12-28)24-26-9-2-10-27-24/h1-10,15H,11-14H2,(H2,25,31)/b20-15-.
What are the key properties of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 2.52, 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-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155514140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).