N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane

C121H152F9N15O13S4Si3 — CID 159270729

About N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane

N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane (PubChem CID 159270729) has the molecular formula C121H152F9N15O13S4Si3 and a molecular weight of 2408.15 g/mol. Its IUPAC name is N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane.

Molecular Properties

• Compound Name: N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane
• PubChem CID: 159270729
• Molecular Formula: C121H152F9N15O13S4Si3
• Molecular Weight: 2408.15 g/mol
• Exact Mass: 2405.97
• IUPAC Name: N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane
• SMILES: C.C.C.CCOC(C)OC1C[C@H](n2cc(C#CCCC(=O)C(F)(F)F)c3c(N=CN(C)C)ncnc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CSS[C@@H](C)OC1C[C@H](n2cc(C#CCCC(=O)C(F)(F)F)c3c(N=CN(C)C)ncnc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CSS[C@H](C)OC1C[C@H](n2cc(C#CCCC(=O)C(F)(F)F)c3c(N=CN(C)C)ncnc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C40H48F3N5O5Si.2C39H46F3N5O4S2Si.3CH4/c1-8-50-28(2)52-32-23-35(53-33(32)25-51-54(39(3,4)5,30-18-11-9-12-19-30)31-20-13-10-14-21-31)48-24-29(17-15-16-22-34(49)40(41,42)43)36-37(46-27-47(6)7)44-26-45-38(36)48;2*1-27(53-52-7)50-31-22-34(51-32(31)24-49-54(38(2,3)4,29-17-10-8-11-18-29)30-19-12-9-13-20-30)47-23-28(16-14-15-21-33(48)39(40,41)42)35-36(45-26-46(5)6)43-25-44-37(35)47;;;/h9-14,18-21,24,26-28,32-33,35H,8,16,22-23,25H2,1-7H3;2*8-13,17-20,23,25-27,31-32,34H,15,21-22,24H2,1-7H3;3*1H4/t28?,32?,33-,35-;27-,31?,32+,34+;27-,31?,32-,34-;;;/m101.../s1
• InChIKey: KXRHVDNAIXASBR-PEIVVSCTSA-N
• XLogP: 23.50
• TPSA: 282.44 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 42
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2408.15
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane?

The IUPAC name of N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane (CID 159270729) is N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane.

What is the SMILES notation for N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane?

The canonical SMILES for N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane is C.C.C.CCOC(C)OC1C[C@H](n2cc(C#CCCC(=O)C(F)(F)F)c3c(N=CN(C)C)ncnc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CSS[C@@H](C)OC1C[C@H](n2cc(C#CCCC(=O)C(F)(F)F)c3c(N=CN(C)C)ncnc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CSS[C@H](C)OC1C[C@H](n2cc(C#CCCC(=O)C(F)(F)F)c3c(N=CN(C)C)ncnc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane?

The InChIKey is KXRHVDNAIXASBR-PEIVVSCTSA-N. The full InChI is InChI=1S/C40H48F3N5O5Si.2C39H46F3N5O4S2Si.3CH4/c1-8-50-28(2)52-32-23-35(53-33(32)25-51-54(39(3,4)5,30-18-11-9-12-19-30)31-20-13-10-14-21-31)48-24-29(17-15-16-22-34(49)40(41,42)43)36-37(46-27-47(6)7)44-26-45-38(36)48;2*1-27(53-52-7)50-31-22-34(51-32(31)24-49-54(38(2,3)4,29-17-10-8-11-18-29)30-19-12-9-13-20-30)47-23-28(16-14-15-21-33(48)39(40,41)42)35-36(45-26-46(5)6)43-25-44-37(35)47;;;/h9-14,18-21,24,26-28,32-33,35H,8,16,22-23,25H2,1-7H3;2*8-13,17-20,23,25-27,31-32,34H,15,21-22,24H2,1-7H3;3*1H4/t28?,32?,33-,35-;27-,31?,32+,34+;27-,31?,32-,34-;;;/m101.../s1.

What are the key properties of N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane?

N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane has a molecular weight of 2408.15 g/mol, XLogP of 23.50, 42 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane is sourced from PubChem (CID 159270729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).