3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

C26H22F2N4O5 — CID 155677629

IUPAC3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCOc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)ncc1F
InChIInChI=1S/C26H22F2N4O5/c1-14(33)22-24(32-7-9-36-10-8-32)18-6-4-16(12-21(18)37-25(22)34)30-26-29-13-19(28)23(31-26)17-5-3-15(27)11-20(17)35-2/h3-6,11-13H,7-10H2,1-2H3,(H,29,30,31)
InChIKeyRDOKVGWGKMHBMG-UHFFFAOYSA-N
MW508.48 g/mol
LogP4.32
Rot. Bonds6

About 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 155677629) has the molecular formula C26H22F2N4O5 and a molecular weight of 508.48 g/mol. Its IUPAC name is 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID155677629
Molecular FormulaC26H22F2N4O5
Molecular Weight508.48 g/mol
Exact Mass508.16
IUPAC Name3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCOc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)ncc1F
InChIInChI=1S/C26H22F2N4O5/c1-14(33)22-24(32-7-9-36-10-8-32)18-6-4-16(12-21(18)37-25(22)34)30-26-29-13-19(28)23(31-26)17-5-3-15(27)11-20(17)35-2/h3-6,11-13H,7-10H2,1-2H3,(H,29,30,31)
InChIKeyRDOKVGWGKMHBMG-UHFFFAOYSA-N
XLogP4.32
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 54.32
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-fluoro-N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137657103
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
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108321
3-fluoro-N-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137653208
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-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 155677629) is 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)ncc1F.
What is the InChIKey of 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is RDOKVGWGKMHBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O5/c1-14(33)22-24(32-7-9-36-10-8-32)18-6-4-16(12-21(18)37-25(22)34)30-26-29-13-19(28)23(31-26)17-5-3-15(27)11-20(17)35-2/h3-6,11-13H,7-10H2,1-2H3,(H,29,30,31).
What are the key properties of 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 508.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 155677629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).