2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate

C54H61ClN12O6Si2 — CID 164951231

About 2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate

2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 164951231) has the molecular formula C54H61ClN12O6Si2 and a molecular weight of 1065.78 g/mol. Its IUPAC name is 2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate
• PubChem CID: 164951231
• Molecular Formula: C54H61ClN12O6Si2
• Molecular Weight: 1065.78 g/mol
• Exact Mass: 1064.41
• IUPAC Name: 2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate
• SMILES: O=C(Cl)Oc1ccccc1.[C-]#[N+]c1c[nH]c2c1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2.[C-]#[N+]c1cn(C(=O)Oc2ccccc2)c2c1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2
• InChI: InChI=1S/C27H30N6O3Si.C20H26N6OSi.C7H5ClO2/c1-28-23-16-33(27(34)36-20-8-6-5-7-9-20)24-17-31(12-10-21(23)24)25-22-11-13-32(26(22)30-18-29-25)19-35-14-15-37(2,3)4;1-21-17-11-22-18-12-25(7-5-15(17)18)19-16-6-8-26(20(16)24-13-23-19)14-27-9-10-28(2,3)4;8-7(9)10-6-4-2-1-3-5-6/h5-9,11,13,16,18H,10,12,14-15,17,19H2,2-4H3;6,8,11,13,22H,5,7,9-10,12,14H2,2-4H3;1-5H
• InChIKey: AOFQJJBFEZFUGG-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 168.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.78
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The IUPAC name of 2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 164951231) is 2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate.

What is the SMILES notation for 2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The canonical SMILES for 2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate is O=C(Cl)Oc1ccccc1.[C-]#[N+]c1c[nH]c2c1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2.[C-]#[N+]c1cn(C(=O)Oc2ccccc2)c2c1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2.

What is the InChIKey of 2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The InChIKey is AOFQJJBFEZFUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3Si.C20H26N6OSi.C7H5ClO2/c1-28-23-16-33(27(34)36-20-8-6-5-7-9-20)24-17-31(12-10-21(23)24)25-22-11-13-32(26(22)30-18-29-25)19-35-14-15-37(2,3)4;1-21-17-11-22-18-12-25(7-5-15(17)18)19-16-6-8-26(20(16)24-13-23-19)14-27-9-10-28(2,3)4;8-7(9)10-6-4-2-1-3-5-6/h5-9,11,13,16,18H,10,12,14-15,17,19H2,2-4H3;6,8,11,13,22H,5,7,9-10,12,14H2,2-4H3;1-5H.

What are the key properties of 2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate?

2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 1065.78 g/mol, XLogP of 12.32, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 164951231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).