methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate

C37H47FN6O6 — CID 164592628

About methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate

methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate (PubChem CID 164592628) has the molecular formula C37H47FN6O6 and a molecular weight of 690.82 g/mol. Its IUPAC name is methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate
• PubChem CID: 164592628
• Molecular Formula: C37H47FN6O6
• Molecular Weight: 690.82 g/mol
• Exact Mass: 690.35
• IUPAC Name: methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate
• SMILES: COC(=O)COCCCOCCCCCOc1ccc(F)c(CNC(=O)c2cccc(NCC3=CCC(C)N=C(c4ccncn4)N3C)c2)c1
• InChI: InChI=1S/C37H47FN6O6/c1-27-11-12-31(44(2)36(43-27)34-15-16-39-26-42-34)24-40-30-10-7-9-28(21-30)37(46)41-23-29-22-32(13-14-33(29)38)50-20-6-4-5-17-48-18-8-19-49-25-35(45)47-3/h7,9-10,12-16,21-22,26-27,40H,4-6,8,11,17-20,23-25H2,1-3H3,(H,41,46)
• InChIKey: MLKQGOQZVCKLDP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 136.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate?

The IUPAC name of methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate (CID 164592628) is methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate.

What is the SMILES notation for methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate?

The canonical SMILES for methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate is COC(=O)COCCCOCCCCCOc1ccc(F)c(CNC(=O)c2cccc(NCC3=CCC(C)N=C(c4ccncn4)N3C)c2)c1.

What is the InChIKey of methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate?

The InChIKey is MLKQGOQZVCKLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN6O6/c1-27-11-12-31(44(2)36(43-27)34-15-16-39-26-42-34)24-40-30-10-7-9-28(21-30)37(46)41-23-29-22-32(13-14-33(29)38)50-20-6-4-5-17-48-18-8-19-49-25-35(45)47-3/h7,9-10,12-16,21-22,26-27,40H,4-6,8,11,17-20,23-25H2,1-3H3,(H,41,46).

What are the key properties of methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate?

methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate has a molecular weight of 690.82 g/mol, XLogP of 5.16, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[5-[3-[[[3-[(1,4-dimethyl-2-pyrimidin-4-yl-4,5-dihydro-1,3-diazepin-7-yl)methylamino]benzoyl]amino]methyl]-4-fluorophenoxy]pentoxy]propoxy]acetate is sourced from PubChem (CID 164592628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).