(2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide

C26H23N5O5 — CID 155517403

IUPAC(2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
SMILESCOc1ccnc(N2CCN(C(=O)c3cccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)c3)CC2)n1
InChIInChI=1S/C26H23N5O5/c1-35-21-8-9-28-26(29-21)31-12-10-30(11-13-31)25(34)17-5-2-4-16(14-17)15-20-22(32)18-6-3-7-19(24(27)33)23(18)36-20/h2-9,14-15H,10-13H2,1H3,(H2,27,33)/b20-15-
InChIKeyYSIDYJROJOQGET-HKWRFOASSA-N
MW485.50 g/mol
LogP2.16
Rot. Bonds5

About (2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide

(2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (PubChem CID 155517403) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is (2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
PubChem CID155517403
Molecular FormulaC26H23N5O5
Molecular Weight485.50 g/mol
Exact Mass485.17
IUPAC Name(2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
SMILESCOc1ccnc(N2CCN(C(=O)c3cccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)c3)CC2)n1
InChIInChI=1S/C26H23N5O5/c1-35-21-8-9-28-26(29-21)31-12-10-30(11-13-31)25(34)17-5-2-4-16(14-17)15-20-22(32)18-6-3-7-19(24(27)33)23(18)36-20/h2-9,14-15H,10-13H2,1H3,(H2,27,33)/b20-15-
InChIKeyYSIDYJROJOQGET-HKWRFOASSA-N
XLogP2.16
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
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)-N-(4-aminobutyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866402
(S)-N-isobutyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886114
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-((tetrahydro-2H-pyran-4-yl)methyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886117
(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-5-carboxamide
CID 46886450

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (CID 155517403) is (2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide is COc1ccnc(N2CCN(C(=O)c3cccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)c3)CC2)n1.
What is the InChIKey of (2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The InChIKey is YSIDYJROJOQGET-HKWRFOASSA-N. The full InChI is InChI=1S/C26H23N5O5/c1-35-21-8-9-28-26(29-21)31-12-10-30(11-13-31)25(34)17-5-2-4-16(14-17)15-20-22(32)18-6-3-7-19(24(27)33)23(18)36-20/h2-9,14-15H,10-13H2,1H3,(H2,27,33)/b20-15-.
What are the key properties of (2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
(2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide has a molecular weight of 485.50 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155517403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).