ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate

C33H57N11O3 — CID 118965383

IUPACethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate
SMILESCCOC(=O)CNCCC(=O)N1CCC(N(C)c2cc(C)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1
InChIInChI=1S/C33H57N11O3/c1-4-47-32(46)24-35-18-12-31(45)43-20-13-29(14-21-43)42(3)30-22-26(2)38-33(39-30)37-23-28-25-44(41-40-28)19-9-16-34-15-8-17-36-27-10-6-5-7-11-27/h22,25,27,29,34-36H,4-21,23-24H2,1-3H3,(H,37,38,39)
InChIKeySPSCWTWBJFWHRN-UHFFFAOYSA-N
MW655.89 g/mol
LogP2.25
Rot. Bonds20

About ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate

ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate (PubChem CID 118965383) has the molecular formula C33H57N11O3 and a molecular weight of 655.89 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate
PubChem CID118965383
Molecular FormulaC33H57N11O3
Molecular Weight655.89 g/mol
Exact Mass655.46
IUPAC Nameethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate
SMILESCCOC(=O)CNCCC(=O)N1CCC(N(C)c2cc(C)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1
InChIInChI=1S/C33H57N11O3/c1-4-47-32(46)24-35-18-12-31(45)43-20-13-29(14-21-43)42(3)30-22-26(2)38-33(39-30)37-23-28-25-44(41-40-28)19-9-16-34-15-8-17-36-27-10-6-5-7-11-27/h22,25,27,29,34-36H,4-21,23-24H2,1-3H3,(H,37,38,39)
InChIKeySPSCWTWBJFWHRN-UHFFFAOYSA-N
XLogP2.25
TPSA154.46 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.89
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate (CID 118965383) is ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate is CCOC(=O)CNCCC(=O)N1CCC(N(C)c2cc(C)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1.
What is the InChIKey of ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate?
The InChIKey is SPSCWTWBJFWHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N11O3/c1-4-47-32(46)24-35-18-12-31(45)43-20-13-29(14-21-43)42(3)30-22-26(2)38-33(39-30)37-23-28-25-44(41-40-28)19-9-16-34-15-8-17-36-27-10-6-5-7-11-27/h22,25,27,29,34-36H,4-21,23-24H2,1-3H3,(H,37,38,39).
What are the key properties of ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate?
ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate has a molecular weight of 655.89 g/mol, XLogP of 2.25, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate is sourced from PubChem (CID 118965383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).