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

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 Name: 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
• Molecular Formula: C30H48N10O7
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.37
• IUPAC Name: 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
• SMILES: CCOC(=O)CNCCC(=O)N1CCC(Nc2cc(N3CCOCC3)nc(NCc3cn(CCCOCCC(=O)OC)nn3)n2)CC1
• InChI: 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)
• InChIKey: OBHAJJVFOADCOB-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 187.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

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).