N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

About N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 22379183) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound Name	N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID	22379183
Molecular Formula	C27H30N6O4
Molecular Weight	502.58 g/mol
Exact Mass	502.23
IUPAC Name	N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
SMILES	CC(=O)NCCNc1cc(N2CCN(C(=O)c3coc4c3C(=O)CCC4)CC2)nc(-c2ccccc2)n1
InChI	InChI=1S/C27H30N6O4/c1-18(34)28-10-11-29-23-16-24(31-26(30-23)19-6-3-2-4-7-19)32-12-14-33(15-13-32)27(36)20-17-37-22-9-5-8-21(35)25(20)22/h2-4,6-7,16-17H,5,8-15H2,1H3,(H,28,34)(H,29,30,31)
InChIKey	WDKOZCLHYLJERH-UHFFFAOYSA-N
XLogP	2.77
TPSA	120.67 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (CID 22379183) is N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)c3coc4c3C(=O)CCC4)CC2)nc(-c2ccccc2)n1.

What is the InChIKey of N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is WDKOZCLHYLJERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-18(34)28-10-11-29-23-16-24(31-26(30-23)19-6-3-2-4-7-19)32-12-14-33(15-13-32)27(36)20-17-37-22-9-5-8-21(35)25(20)22/h2-4,6-7,16-17H,5,8-15H2,1H3,(H,28,34)(H,29,30,31).

What are the key properties of N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 502.58 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 22379183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).