2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one

C26H27F3N6O2 — CID 57340674

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one
SMILESCCN1CCN(Cc2ccc(Nc3ncc4c(n3)Oc3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H27F3N6O2/c1-3-34-10-12-35(13-11-34)16-17-8-9-18(14-20(17)26(27,28)29)31-25-30-15-21-23(32-25)37-22-7-5-4-6-19(22)24(36)33(21)2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,30,31,32)
InChIKeyHTOAYVQONNPMFN-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.76
Rot. Bonds5

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one (PubChem CID 57340674) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one
PubChem CID57340674
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one
SMILESCCN1CCN(Cc2ccc(Nc3ncc4c(n3)Oc3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H27F3N6O2/c1-3-34-10-12-35(13-11-34)16-17-8-9-18(14-20(17)26(27,28)29)31-25-30-15-21-23(32-25)37-22-7-5-4-6-19(22)24(36)33(21)2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,30,31,32)
InChIKeyHTOAYVQONNPMFN-UHFFFAOYSA-N
XLogP4.76
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 11620207
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
2-(Methylamino)pyrimidine 56
CID 23646934
Aminopyrimidine amide, 17
CID 24823589
Dclk1-IN-1
CID 134457640
2-[2-Methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 53321648
4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 57955660
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522530
4-[(4-Methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183304
N-(6-(4-(2-((4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide
CID 71566751

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one (CID 57340674) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one is CCN1CCN(Cc2ccc(Nc3ncc4c(n3)Oc3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one?
The InChIKey is HTOAYVQONNPMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-3-34-10-12-35(13-11-34)16-17-8-9-18(14-20(17)26(27,28)29)31-25-30-15-21-23(32-25)37-22-7-5-4-6-19(22)24(36)33(21)2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,30,31,32).
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one has a molecular weight of 512.54 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 57340674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).