3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

C27H22N4O5 — CID 162515861

IUPAC3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4cccc5ccoc45)n3)cc2oc1=O
InChIInChI=1S/C27H22N4O5/c1-16(32)23-24(31-10-13-34-14-11-31)20-6-5-18(15-22(20)36-26(23)33)29-27-28-9-7-21(30-27)19-4-2-3-17-8-12-35-25(17)19/h2-9,12,15H,10-11,13-14H2,1H3,(H,28,29,30)
InChIKeyLLMHKWNNEVUJQC-UHFFFAOYSA-N
MW482.50 g/mol
LogP4.78
Rot. Bonds5

About 3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 162515861) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID162515861
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC Name3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4cccc5ccoc45)n3)cc2oc1=O
InChIInChI=1S/C27H22N4O5/c1-16(32)23-24(31-10-13-34-14-11-31)20-6-5-18(15-22(20)36-26(23)33)29-27-28-9-7-21(30-27)19-4-2-3-17-8-12-35-25(17)19/h2-9,12,15H,10-11,13-14H2,1H3,(H,28,29,30)
InChIKeyLLMHKWNNEVUJQC-UHFFFAOYSA-N
XLogP4.78
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11213310
(3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11271115
3-Benzofuran-5-yl-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11431026
3-Acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 162515863
7-[[5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one
CID 162666482
3-Acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one
CID 155677550
3-Ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677558
3-Acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one
CID 155677564
3-Acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677569
3-Acetyl-7-[[4-(2-fluoro-6-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677575
3-Acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677577
3-Acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one
CID 155677579

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 162515861) is 3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4cccc5ccoc45)n3)cc2oc1=O.
What is the InChIKey of 3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is LLMHKWNNEVUJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5/c1-16(32)23-24(31-10-13-34-14-11-31)20-6-5-18(15-22(20)36-26(23)33)29-27-28-9-7-21(30-27)19-4-2-3-17-8-12-35-25(17)19/h2-9,12,15H,10-11,13-14H2,1H3,(H,28,29,30).
What are the key properties of 3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 482.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[4-(1-benzofuran-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 162515861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).