N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

C32H40IN5O3Si — CID 158676946

About N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 158676946) has the molecular formula C32H40IN5O3Si and a molecular weight of 697.69 g/mol. Its IUPAC name is N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 158676946
• Molecular Formula: C32H40IN5O3Si
• Molecular Weight: 697.69 g/mol
• Exact Mass: 697.19
• IUPAC Name: N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
• SMILES: CCOC1C[C@H](n2cc(I)c3c(N=CN(C)C)ncnc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C32H40IN5O3Si/c1-7-39-26-18-28(38-19-25(33)29-30(36-22-37(5)6)34-21-35-31(29)38)41-27(26)20-40-42(32(2,3)4,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,19,21-22,26-28H,7,18,20H2,1-6H3/t26?,27-,28-/m1/s1
• InChIKey: XROLXQQLXJJTPI-DXISBFFWSA-N
• XLogP: 5.53
• TPSA: 74.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 158676946) is N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is CCOC1C[C@H](n2cc(I)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-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The InChIKey is XROLXQQLXJJTPI-DXISBFFWSA-N. The full InChI is InChI=1S/C32H40IN5O3Si/c1-7-39-26-18-28(38-19-25(33)29-30(36-22-37(5)6)34-21-35-31(29)38)41-27(26)20-40-42(32(2,3)4,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,19,21-22,26-28H,7,18,20H2,1-6H3/t26?,27-,28-/m1/s1.

What are the key properties of N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 697.69 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 158676946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).