2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine

C35H42F2N6O4SSi — CID 140811174

IUPAC2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine
SMILESCC(C)(C)[Si](C)(C)OCCOc1cc(F)c(Cn2nc(-c3ncc(CCCS(C)(=O)=O)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C35H42F2N6O4SSi/c1-35(2,3)49(5,6)47-18-17-46-26-20-29(36)28(30(37)21-26)23-43-31-12-8-7-11-27(31)32(42-43)34-39-22-24(10-9-19-48(4,44)45)33(41-34)40-25-13-15-38-16-14-25/h7-8,11-16,20-22H,9-10,17-19,23H2,1-6H3,(H,38,39,40,41)
InChIKeyXMNJZYMBMVYAID-UHFFFAOYSA-N
MW708.91 g/mol
LogP7.34
Rot. Bonds14

About 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine

2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 140811174) has the molecular formula C35H42F2N6O4SSi and a molecular weight of 708.91 g/mol. Its IUPAC name is 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID140811174
Molecular FormulaC35H42F2N6O4SSi
Molecular Weight708.91 g/mol
Exact Mass708.27
IUPAC Name2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine
SMILESCC(C)(C)[Si](C)(C)OCCOc1cc(F)c(Cn2nc(-c3ncc(CCCS(C)(=O)=O)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C35H42F2N6O4SSi/c1-35(2,3)49(5,6)47-18-17-46-26-20-29(36)28(30(37)21-26)23-43-31-12-8-7-11-27(31)32(42-43)34-39-22-24(10-9-19-48(4,44)45)33(41-34)40-25-13-15-38-16-14-25/h7-8,11-16,20-22H,9-10,17-19,23H2,1-6H3,(H,38,39,40,41)
InChIKeyXMNJZYMBMVYAID-UHFFFAOYSA-N
XLogP7.34
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine (CID 140811174) is 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine is CC(C)(C)[Si](C)(C)OCCOc1cc(F)c(Cn2nc(-c3ncc(CCCS(C)(=O)=O)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is XMNJZYMBMVYAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N6O4SSi/c1-35(2,3)49(5,6)47-18-17-46-26-20-29(36)28(30(37)21-26)23-43-31-12-8-7-11-27(31)32(42-43)34-39-22-24(10-9-19-48(4,44)45)33(41-34)40-25-13-15-38-16-14-25/h7-8,11-16,20-22H,9-10,17-19,23H2,1-6H3,(H,38,39,40,41).
What are the key properties of 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 708.91 g/mol, XLogP of 7.34, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-(3-methylsulfonylpropyl)-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 140811174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).