5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine

C28H36F2N6O3Si — CID 140702516

About 5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine

5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine (PubChem CID 140702516) has the molecular formula C28H36F2N6O3Si and a molecular weight of 570.72 g/mol. Its IUPAC name is 5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine
• PubChem CID: 140702516
• Molecular Formula: C28H36F2N6O3Si
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.26
• IUPAC Name: 5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(N)c(OCCO[Si](C)(C)C(C)(C)C)c(N)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C28H36F2N6O3Si/c1-7-37-17-14-20(29)19(21(30)15-17)16-36-22-11-9-8-10-18(22)23(35-36)27-33-25(31)24(26(32)34-27)38-12-13-39-40(5,6)28(2,3)4/h8-11,14-15H,7,12-13,16H2,1-6H3,(H4,31,32,33,34)
• InChIKey: YPBCHVAVMCBFRM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine?

The IUPAC name of 5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine (CID 140702516) is 5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine.

What is the SMILES notation for 5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine?

The canonical SMILES for 5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine is CCOc1cc(F)c(Cn2nc(-c3nc(N)c(OCCO[Si](C)(C)C(C)(C)C)c(N)n3)c3ccccc32)c(F)c1.

What is the InChIKey of 5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine?

The InChIKey is YPBCHVAVMCBFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O3Si/c1-7-37-17-14-20(29)19(21(30)15-17)16-36-22-11-9-8-10-18(22)23(35-36)27-33-25(31)24(26(32)34-27)38-12-13-39-40(5,6)28(2,3)4/h8-11,14-15H,7,12-13,16H2,1-6H3,(H4,31,32,33,34).

What are the key properties of 5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine?

5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine has a molecular weight of 570.72 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 140702516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).