tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine

C64H95N11O5Si2 — CID 159150553

About tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine

tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine (PubChem CID 159150553) has the molecular formula C64H95N11O5Si2 and a molecular weight of 1154.71 g/mol. Its IUPAC name is tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine
• PubChem CID: 159150553
• Molecular Formula: C64H95N11O5Si2
• Molecular Weight: 1154.71 g/mol
• Exact Mass: 1153.71
• IUPAC Name: tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine
• SMILES: CCCC(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C(C)C)c3)cc12)O[Si](C(C)C)(C(C)C)C(C)C.CCCC(O[Si](C(C)C)(C(C)C)C(C)C)c1cc(-c2c[nH]c3ncc(-c4cnn(C(C)C)c4)cc23)nc(N)n1
• InChI: InChI=1S/C34H50N4O4Si.C30H45N7OSi/c1-13-14-28(42-43(23(4)5,24(6)7)25(8)9)15-16-31(39)30-21-37(33(40)41-34(10,11)12)32-29(30)17-26(18-35-32)27-19-36-38(20-27)22(2)3;1-10-11-28(38-39(19(4)5,20(6)7)21(8)9)27-13-26(35-30(31)36-27)25-16-33-29-24(25)12-22(14-32-29)23-15-34-37(17-23)18(2)3/h17-25,28H,13-14H2,1-12H3;12-21,28H,10-11H2,1-9H3,(H,32,33)(H2,31,35,36)
• InChIKey: KJFPOEUVAXIINX-UHFFFAOYSA-N
• XLogP: 16.89
• TPSA: 195.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.71
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine?

The IUPAC name of tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine (CID 159150553) is tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine.

What is the SMILES notation for tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine?

The canonical SMILES for tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine is CCCC(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C(C)C)c3)cc12)O[Si](C(C)C)(C(C)C)C(C)C.CCCC(O[Si](C(C)C)(C(C)C)C(C)C)c1cc(-c2c[nH]c3ncc(-c4cnn(C(C)C)c4)cc23)nc(N)n1.

What is the InChIKey of tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine?

The InChIKey is KJFPOEUVAXIINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O4Si.C30H45N7OSi/c1-13-14-28(42-43(23(4)5,24(6)7)25(8)9)15-16-31(39)30-21-37(33(40)41-34(10,11)12)32-29(30)17-26(18-35-32)27-19-36-38(20-27)22(2)3;1-10-11-28(38-39(19(4)5,20(6)7)21(8)9)27-13-26(35-30(31)36-27)25-16-33-29-24(25)12-22(14-32-29)23-15-34-37(17-23)18(2)3/h17-25,28H,13-14H2,1-12H3;12-21,28H,10-11H2,1-9H3,(H,32,33)(H2,31,35,36).

What are the key properties of tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine?

tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine has a molecular weight of 1154.71 g/mol, XLogP of 16.89, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine is sourced from PubChem (CID 159150553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).