tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate

C37H50N6O7S — CID 59442236

About tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate

tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate (PubChem CID 59442236) has the molecular formula C37H50N6O7S and a molecular weight of 722.91 g/mol. Its IUPAC name is tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate
• PubChem CID: 59442236
• Molecular Formula: C37H50N6O7S
• Molecular Weight: 722.91 g/mol
• Exact Mass: 722.35
• IUPAC Name: tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate
• SMILES: COc1ccc(Nc2ncnc3c2c(CCCN(C)C(=O)OC(C)(C)C)cn3S(=O)(=O)c2ccccc2)cc1CN(C)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H50N6O7S/c1-36(2,3)49-31(44)19-21-41(7)23-27-22-28(17-18-30(27)48-9)40-33-32-26(14-13-20-42(8)35(45)50-37(4,5)6)24-43(34(32)39-25-38-33)51(46,47)29-15-11-10-12-16-29/h10-12,15-18,22,24-25H,13-14,19-21,23H2,1-9H3,(H,38,39,40)
• InChIKey: SJRFFVZPOYBBTR-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 145.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.91
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate?

The IUPAC name of tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate (CID 59442236) is tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate.

What is the SMILES notation for tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate?

The canonical SMILES for tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate is COc1ccc(Nc2ncnc3c2c(CCCN(C)C(=O)OC(C)(C)C)cn3S(=O)(=O)c2ccccc2)cc1CN(C)CCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate?

The InChIKey is SJRFFVZPOYBBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O7S/c1-36(2,3)49-31(44)19-21-41(7)23-27-22-28(17-18-30(27)48-9)40-33-32-26(14-13-20-42(8)35(45)50-37(4,5)6)24-43(34(32)39-25-38-33)51(46,47)29-15-11-10-12-16-29/h10-12,15-18,22,24-25H,13-14,19-21,23H2,1-9H3,(H,38,39,40).

What are the key properties of tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate?

tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate has a molecular weight of 722.91 g/mol, XLogP of 6.38, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate is sourced from PubChem (CID 59442236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).