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

C26H23N5O4 — CID 155536588

IUPAC(2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NC3CCN(c4ncccn4)CC3)cc1)C2=O
InChIInChI=1S/C26H23N5O4/c27-24(33)20-4-1-3-19-22(32)21(35-23(19)20)15-16-5-7-17(8-6-16)25(34)30-18-9-13-31(14-10-18)26-28-11-2-12-29-26/h1-8,11-12,15,18H,9-10,13-14H2,(H2,27,33)(H,30,34)/b21-15-
InChIKeyPABFQAMQVZLSPS-QNGOZBTKSA-N
MW469.50 g/mol
LogP2.59
Rot. Bonds5

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

(2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide (PubChem CID 155536588) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
PubChem CID155536588
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name(2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NC3CCN(c4ncccn4)CC3)cc1)C2=O
InChIInChI=1S/C26H23N5O4/c27-24(33)20-4-1-3-19-22(32)21(35-23(19)20)15-16-5-7-17(8-6-16)25(34)30-18-9-13-31(14-10-18)26-28-11-2-12-29-26/h1-8,11-12,15,18H,9-10,13-14H2,(H2,27,33)(H,30,34)/b21-15-
InChIKeyPABFQAMQVZLSPS-QNGOZBTKSA-N
XLogP2.59
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]furan-2-carboxamide
CID 16067639
(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-(cyclopropylmethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886115
(S)-N-(2-methoxyethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886116
(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
N-(2-(4-aminocyclohexylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886193
N-(2-(cyclopropylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886220
N-(4-aminobutyl)-N-(2-(isopropylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886246
(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)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide (CID 155536588) is (2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NC3CCN(c4ncccn4)CC3)cc1)C2=O.
What is the InChIKey of (2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?
The InChIKey is PABFQAMQVZLSPS-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H23N5O4/c27-24(33)20-4-1-3-19-22(32)21(35-23(19)20)15-16-5-7-17(8-6-16)25(34)30-18-9-13-31(14-10-18)26-28-11-2-12-29-26/h1-8,11-12,15,18H,9-10,13-14H2,(H2,27,33)(H,30,34)/b21-15-.
What are the key properties of (2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?
(2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide has a molecular weight of 469.50 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155536588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).