methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate

C30H48N10O7 — CID 167413216

IUPACmethyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate
SMILESCCOC(=O)CNCCC(=O)N1CCC(Nc2cc(N3CCOCC3)nc(NCc3cn(CCCOCCC(=O)OC)nn3)n2)CC1
InChIInChI=1S/C30H48N10O7/c1-3-47-29(43)21-31-9-5-27(41)39-11-6-23(7-12-39)33-25-19-26(38-13-17-46-18-14-38)35-30(34-25)32-20-24-22-40(37-36-24)10-4-15-45-16-8-28(42)44-2/h19,22-23,31H,3-18,20-21H2,1-2H3,(H2,32,33,34,35)
InChIKeyOBHAJJVFOADCOB-UHFFFAOYSA-N
MW660.78 g/mol
LogP0.43
Rot. Bonds19

About methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate

methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate (PubChem CID 167413216) has the molecular formula C30H48N10O7 and a molecular weight of 660.78 g/mol. Its IUPAC name is methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate
PubChem CID167413216
Molecular FormulaC30H48N10O7
Molecular Weight660.78 g/mol
Exact Mass660.37
IUPAC Namemethyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate
SMILESCCOC(=O)CNCCC(=O)N1CCC(Nc2cc(N3CCOCC3)nc(NCc3cn(CCCOCCC(=O)OC)nn3)n2)CC1
InChIInChI=1S/C30H48N10O7/c1-3-47-29(43)21-31-9-5-27(41)39-11-6-23(7-12-39)33-25-19-26(38-13-17-46-18-14-38)35-30(34-25)32-20-24-22-40(37-36-24)10-4-15-45-16-8-28(42)44-2/h19,22-23,31H,3-18,20-21H2,1-2H3,(H2,32,33,34,35)
InChIKeyOBHAJJVFOADCOB-UHFFFAOYSA-N
XLogP0.43
TPSA187.19 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate?
The IUPAC name of methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate (CID 167413216) is methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate.
What is the SMILES notation for methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate?
The canonical SMILES for methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate is CCOC(=O)CNCCC(=O)N1CCC(Nc2cc(N3CCOCC3)nc(NCc3cn(CCCOCCC(=O)OC)nn3)n2)CC1.
What is the InChIKey of methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate?
The InChIKey is OBHAJJVFOADCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N10O7/c1-3-47-29(43)21-31-9-5-27(41)39-11-6-23(7-12-39)33-25-19-26(38-13-17-46-18-14-38)35-30(34-25)32-20-24-22-40(37-36-24)10-4-15-45-16-8-28(42)44-2/h19,22-23,31H,3-18,20-21H2,1-2H3,(H2,32,33,34,35).
What are the key properties of methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate?
methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate has a molecular weight of 660.78 g/mol, XLogP of 0.43, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-[[[4-[[1-[3-[(2-ethoxy-2-oxoethyl)amino]propanoyl]piperidin-4-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propoxy]propanoate is sourced from PubChem (CID 167413216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).