methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate

C24H33ClN4O3 — CID 135171856

IUPACmethyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2cnc(Cl)cn2)c1
InChIInChI=1S/C24H33ClN4O3/c1-16(2)15-29(19-7-9-32-10-8-19)21-6-5-18(17(3)11-24(30)31-4)12-20(21)28-23-14-26-22(25)13-27-23/h5-6,12-14,16-17,19H,7-11,15H2,1-4H3,(H,27,28)
InChIKeyXREIICKLFIDFFL-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.18
Rot. Bonds9

About methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate

methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate (PubChem CID 135171856) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
PubChem CID135171856
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC Namemethyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2cnc(Cl)cn2)c1
InChIInChI=1S/C24H33ClN4O3/c1-16(2)15-29(19-7-9-32-10-8-19)21-6-5-18(17(3)11-24(30)31-4)12-20(21)28-23-14-26-22(25)13-27-23/h5-6,12-14,16-17,19H,7-11,15H2,1-4H3,(H,27,28)
InChIKeyXREIICKLFIDFFL-UHFFFAOYSA-N
XLogP5.18
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate with MolForge

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Related Compounds

methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoate
CID 135172012
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid
CID 146472000
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
(4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one
CID 157076445
4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid
CID 135153061
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
CID 135172196
methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 146553061
(3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172250
2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide
CID 155658315

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate?
The IUPAC name of methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate (CID 135171856) is methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate.
What is the SMILES notation for methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate?
The canonical SMILES for methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate is COC(=O)CC(C)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2cnc(Cl)cn2)c1.
What is the InChIKey of methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate?
The InChIKey is XREIICKLFIDFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O3/c1-16(2)15-29(19-7-9-32-10-8-19)21-6-5-18(17(3)11-24(30)31-4)12-20(21)28-23-14-26-22(25)13-27-23/h5-6,12-14,16-17,19H,7-11,15H2,1-4H3,(H,27,28).
What are the key properties of methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate?
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate has a molecular weight of 461.01 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate is sourced from PubChem (CID 135171856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).