ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate

C28H42N6O6 — CID 70862182

About ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate

ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate (PubChem CID 70862182) has the molecular formula C28H42N6O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
• PubChem CID: 70862182
• Molecular Formula: C28H42N6O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.32
• IUPAC Name: ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
• SMILES: CCOC(=O)COc1cc(Nc2ncnc3c2C(CN(C)CCCN(C)C(=O)OC(C)(C)C)CN3)ccc1OC
• InChI: InChI=1S/C28H42N6O6/c1-8-38-23(35)17-39-22-14-20(10-11-21(22)37-7)32-26-24-19(15-29-25(24)30-18-31-26)16-33(5)12-9-13-34(6)27(36)40-28(2,3)4/h10-11,14,18-19H,8-9,12-13,15-17H2,1-7H3,(H2,29,30,31,32)
• InChIKey: HYFUTCZBWOGXKB-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate (CID 70862182) is ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate is CCOC(=O)COc1cc(Nc2ncnc3c2C(CN(C)CCCN(C)C(=O)OC(C)(C)C)CN3)ccc1OC.

What is the InChIKey of ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?

The InChIKey is HYFUTCZBWOGXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O6/c1-8-38-23(35)17-39-22-14-20(10-11-21(22)37-7)32-26-24-19(15-29-25(24)30-18-31-26)16-33(5)12-9-13-34(6)27(36)40-28(2,3)4/h10-11,14,18-19H,8-9,12-13,15-17H2,1-7H3,(H2,29,30,31,32).

What are the key properties of ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?

ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate has a molecular weight of 558.68 g/mol, XLogP of 3.87, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-methoxy-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate is sourced from PubChem (CID 70862182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).