3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide

C26H30N6O3 — CID 68849766

IUPAC3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide
SMILESCc1ccc(Oc2ccnc(Nc3cccc(CN4CCN(C(=O)CC(N)=O)CC4)c3)c2)c(C)n1
InChIInChI=1S/C26H30N6O3/c1-18-6-7-23(19(2)29-18)35-22-8-9-28-25(15-22)30-21-5-3-4-20(14-21)17-31-10-12-32(13-11-31)26(34)16-24(27)33/h3-9,14-15H,10-13,16-17H2,1-2H3,(H2,27,33)(H,28,30)
InChIKeyMCYDPKZPENQEOK-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.15
Rot. Bonds8

About 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide

3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide (PubChem CID 68849766) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide
PubChem CID68849766
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide
SMILESCc1ccc(Oc2ccnc(Nc3cccc(CN4CCN(C(=O)CC(N)=O)CC4)c3)c2)c(C)n1
InChIInChI=1S/C26H30N6O3/c1-18-6-7-23(19(2)29-18)35-22-8-9-28-25(15-22)30-21-5-3-4-20(14-21)17-31-10-12-32(13-11-31)26(34)16-24(27)33/h3-9,14-15H,10-13,16-17H2,1-2H3,(H2,27,33)(H,28,30)
InChIKeyMCYDPKZPENQEOK-UHFFFAOYSA-N
XLogP3.15
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide with MolForge

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Launch Full Analysis

Related Compounds

3-amino-1-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]propan-1-one
CID 68944007
N-[3-(chloromethyl)phenyl]-4-[(2,6-dimethyl-3-pyridinyl)oxy]pyridin-2-amine
CID 68849847
3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 68939373
3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid
CID 156787551
4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-(dimethylsulfamoylamino)ethyl]benzamide
CID 68946406
4-[[4-[[2-(4-fluorophenyl)-6-methyl-3-pyridinyl]oxy]-2-pyridinyl]amino]benzamide
CID 68852389
[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methanol
CID 68851106
N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide
CID 46182417
methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 160973082
ethyl 4-[[2-(methylamino)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107877716
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
CID 154014977

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide (CID 68849766) is 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide is Cc1ccc(Oc2ccnc(Nc3cccc(CN4CCN(C(=O)CC(N)=O)CC4)c3)c2)c(C)n1.
What is the InChIKey of 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide?
The InChIKey is MCYDPKZPENQEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-18-6-7-23(19(2)29-18)35-22-8-9-28-25(15-22)30-21-5-3-4-20(14-21)17-31-10-12-32(13-11-31)26(34)16-24(27)33/h3-9,14-15H,10-13,16-17H2,1-2H3,(H2,27,33)(H,28,30).
What are the key properties of 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide?
3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide has a molecular weight of 474.57 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 68849766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).