1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one

C37H44F2N6O4Si — CID 158191378

About 1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one

1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one (PubChem CID 158191378) has the molecular formula C37H44F2N6O4Si and a molecular weight of 702.88 g/mol. Its IUPAC name is 1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
• PubChem CID: 158191378
• Molecular Formula: C37H44F2N6O4Si
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.32
• IUPAC Name: 1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCO[Si](C)(C)C(C)(C)C)c(Nc4ccnc(CC(C)=O)c4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C37H44F2N6O4Si/c1-8-47-27-20-30(38)29(31(39)21-27)23-45-32-13-10-9-12-28(32)34(44-45)36-41-22-33(48-16-11-17-49-50(6,7)37(3,4)5)35(43-36)42-25-14-15-40-26(19-25)18-24(2)46/h9-10,12-15,19-22H,8,11,16-18,23H2,1-7H3,(H,40,41,42,43)
• InChIKey: FZUIFUYMRBJOBC-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 113.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one?

The IUPAC name of 1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one (CID 158191378) is 1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one.

What is the SMILES notation for 1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one?

The canonical SMILES for 1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCO[Si](C)(C)C(C)(C)C)c(Nc4ccnc(CC(C)=O)c4)n3)c3ccccc32)c(F)c1.

What is the InChIKey of 1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one?

The InChIKey is FZUIFUYMRBJOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F2N6O4Si/c1-8-47-27-20-30(38)29(31(39)21-27)23-45-32-13-10-9-12-28(32)34(44-45)36-41-22-33(48-16-11-17-49-50(6,7)37(3,4)5)35(43-36)42-25-14-15-40-26(19-25)18-24(2)46/h9-10,12-15,19-22H,8,11,16-18,23H2,1-7H3,(H,40,41,42,43).

What are the key properties of 1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one?

1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one has a molecular weight of 702.88 g/mol, XLogP of 8.28, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 158191378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).