tert-butyl 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate

C30H42F2N6O6 — CID 59442281

About tert-butyl 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate

tert-butyl 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate (PubChem CID 59442281) has the molecular formula C30H42F2N6O6 and a molecular weight of 620.70 g/mol. Its IUPAC name is tert-butyl 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
• PubChem CID: 59442281
• Molecular Formula: C30H42F2N6O6
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.31
• IUPAC Name: tert-butyl 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
• SMILES: CN(CCCN(C)C(=O)OC(C)(C)C)Cc1c[nH]c2ncnc(Nc3ccc(OC(F)F)c(OCC(=O)OC(C)(C)C)c3)c12
• InChI: InChI=1S/C30H42F2N6O6/c1-29(2,3)43-23(39)17-41-22-14-20(10-11-21(22)42-27(31)32)36-26-24-19(15-33-25(24)34-18-35-26)16-37(7)12-9-13-38(8)28(40)44-30(4,5)6/h10-11,14-15,18,27H,9,12-13,16-17H2,1-8H3,(H2,33,34,35,36)
• InChIKey: JSGPXOUGEOKXOK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 131.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate (CID 59442281) is tert-butyl 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate.

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

The canonical SMILES for tert-butyl 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate is CN(CCCN(C)C(=O)OC(C)(C)C)Cc1c[nH]c2ncnc(Nc3ccc(OC(F)F)c(OCC(=O)OC(C)(C)C)c3)c12.

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

The InChIKey is JSGPXOUGEOKXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N6O6/c1-29(2,3)43-23(39)17-41-22-14-20(10-11-21(22)42-27(31)32)36-26-24-19(15-33-25(24)34-18-35-26)16-37(7)12-9-13-38(8)28(40)44-30(4,5)6/h10-11,14-15,18,27H,9,12-13,16-17H2,1-8H3,(H2,33,34,35,36).

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

tert-butyl 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate has a molecular weight of 620.70 g/mol, XLogP of 5.71, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate is sourced from PubChem (CID 59442281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).