2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

C28H39ClN6O3 — CID 110081835

IUPAC2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CN(Cc3cnc(N4CCCCC4)nc3)CCO2)CC1
InChIInChI=1S/C28H39ClN6O3/c1-32-11-13-34(14-12-32)26(36)17-28(22-37-25-7-5-24(29)6-8-25)21-33(15-16-38-28)20-23-18-30-27(31-19-23)35-9-3-2-4-10-35/h5-8,18-19H,2-4,9-17,20-22H2,1H3
InChIKeyXNXUMYMNOMIQRS-UHFFFAOYSA-N
MW543.11 g/mol
LogP2.93
Rot. Bonds8

About 2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110081835) has the molecular formula C28H39ClN6O3 and a molecular weight of 543.11 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110081835
Molecular FormulaC28H39ClN6O3
Molecular Weight543.11 g/mol
Exact Mass542.28
IUPAC Name2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CN(Cc3cnc(N4CCCCC4)nc3)CCO2)CC1
InChIInChI=1S/C28H39ClN6O3/c1-32-11-13-34(14-12-32)26(36)17-28(22-37-25-7-5-24(29)6-8-25)21-33(15-16-38-28)20-23-18-30-27(31-19-23)35-9-3-2-4-10-35/h5-8,18-19H,2-4,9-17,20-22H2,1H3
InChIKeyXNXUMYMNOMIQRS-UHFFFAOYSA-N
XLogP2.93
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.11
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081818
2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 110081928
2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081849
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124990663
2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124946705
2-[(2R)-2-[(4-chlorophenoxy)methyl]-4-[(5-fluoro-2-pyridinyl)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124963142
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124987794
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
CID 125018103
2-[2-[(4-fluorophenoxy)methyl]-4-(pyridin-3-ylmethyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082173
2-[2-[(4-chlorophenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081817
2-[(2R)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025464
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025465

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110081835) is 2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CN(Cc3cnc(N4CCCCC4)nc3)CCO2)CC1.
What is the InChIKey of 2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is XNXUMYMNOMIQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN6O3/c1-32-11-13-34(14-12-32)26(36)17-28(22-37-25-7-5-24(29)6-8-25)21-33(15-16-38-28)20-23-18-30-27(31-19-23)35-9-3-2-4-10-35/h5-8,18-19H,2-4,9-17,20-22H2,1H3.
What are the key properties of 2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 543.11 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110081835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).