4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C69H91N11O3Si2 — CID 157319995

About 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 157319995) has the molecular formula C69H91N11O3Si2 and a molecular weight of 1178.73 g/mol. Its IUPAC name is 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• PubChem CID: 157319995
• Molecular Formula: C69H91N11O3Si2
• Molecular Weight: 1178.73 g/mol
• Exact Mass: 1177.68
• IUPAC Name: 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• SMILES: CCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C(C)C)c3)cc12)(O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1.CCC(O[Si](C(C)C)(C(C)C)C(C)C)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C(C)C)c4)cc23)nc(N)n1
• InChI: InChI=1S/C35H47N7OSi.C34H44N4O2Si/c1-10-35(28-14-12-11-13-15-28,43-44(23(4)5,24(6)7)25(8)9)32-17-31(40-34(36)41-32)30-20-38-33-29(30)16-26(18-37-33)27-19-39-42(21-27)22(2)3;1-10-34(29-14-12-11-13-15-29,40-41(24(4)5,25(6)7)26(8)9)17-16-32(39)31-21-36-33-30(31)18-27(19-35-33)28-20-37-38(22-28)23(2)3/h11-25H,10H2,1-9H3,(H,37,38)(H2,36,40,41);11-15,18-26H,10H2,1-9H3,(H,35,36)
• InChIKey: BEAWZOQRXVIMBB-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 180.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.73
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The IUPAC name of 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 157319995) is 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is CCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C(C)C)c3)cc12)(O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1.CCC(O[Si](C(C)C)(C(C)C)C(C)C)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C(C)C)c4)cc23)nc(N)n1.

What is the InChIKey of 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The InChIKey is BEAWZOQRXVIMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7OSi.C34H44N4O2Si/c1-10-35(28-14-12-11-13-15-28,43-44(23(4)5,24(6)7)25(8)9)32-17-31(40-34(36)41-32)30-20-38-33-29(30)16-26(18-37-33)27-19-39-42(21-27)22(2)3;1-10-34(29-14-12-11-13-15-29,40-41(24(4)5,25(6)7)26(8)9)17-16-32(39)31-21-36-33-30(31)18-27(19-35-33)28-20-37-38(22-28)23(2)3/h11-25H,10H2,1-9H3,(H,37,38)(H2,36,40,41);11-15,18-26H,10H2,1-9H3,(H,35,36).

What are the key properties of 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 1178.73 g/mol, XLogP of 17.58, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 157319995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).