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

C35H42F2N6O3SSi — CID 140811185

IUPAC2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-[(R)-methylsulfinyl]propyl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESC[S@@](=O)CCCc1cnc(-c2nn(Cc3c(F)cc(OCCO[Si](C)(C)C(C)(C)C)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C35H42F2N6O3SSi/c1-35(2,3)48(5,6)46-18-17-45-26-20-29(36)28(30(37)21-26)23-43-31-12-8-7-11-27(31)32(42-43)34-39-22-24(10-9-19-47(4)44)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)/t47-/m1/s1
InChIKeyUSRRRPGSHPBIHB-QZNUWAOFSA-N
MW692.91 g/mol
LogP7.67
Rot. Bonds14

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

2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-[(R)-methylsulfinyl]propyl]-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 140811185) has the molecular formula C35H42F2N6O3SSi and a molecular weight of 692.91 g/mol. Its IUPAC name is 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-[(R)-methylsulfinyl]propyl]-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-[(R)-methylsulfinyl]propyl]-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID140811185
Molecular FormulaC35H42F2N6O3SSi
Molecular Weight692.91 g/mol
Exact Mass692.28
IUPAC Name2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-[(R)-methylsulfinyl]propyl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESC[S@@](=O)CCCc1cnc(-c2nn(Cc3c(F)cc(OCCO[Si](C)(C)C(C)(C)C)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C35H42F2N6O3SSi/c1-35(2,3)48(5,6)46-18-17-45-26-20-29(36)28(30(37)21-26)23-43-31-12-8-7-11-27(31)32(42-43)34-39-22-24(10-9-19-47(4)44)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)/t47-/m1/s1
InChIKeyUSRRRPGSHPBIHB-QZNUWAOFSA-N
XLogP7.67
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(R)-methylsulfinyl]propyl]-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-[(R)-methylsulfinyl]propyl]-N-pyridin-4-ylpyrimidin-4-amine (CID 140811185) is 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-[(R)-methylsulfinyl]propyl]-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-[(R)-methylsulfinyl]propyl]-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-[(R)-methylsulfinyl]propyl]-N-pyridin-4-ylpyrimidin-4-amine is C[S@@](=O)CCCc1cnc(-c2nn(Cc3c(F)cc(OCCO[Si](C)(C)C(C)(C)C)cc3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-[(R)-methylsulfinyl]propyl]-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is USRRRPGSHPBIHB-QZNUWAOFSA-N. The full InChI is InChI=1S/C35H42F2N6O3SSi/c1-35(2,3)48(5,6)46-18-17-45-26-20-29(36)28(30(37)21-26)23-43-31-12-8-7-11-27(31)32(42-43)34-39-22-24(10-9-19-47(4)44)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)/t47-/m1/s1.
What are the key properties of 2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-[(R)-methylsulfinyl]propyl]-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-[(R)-methylsulfinyl]propyl]-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 692.91 g/mol, XLogP of 7.67, 14 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(R)-methylsulfinyl]propyl]-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 140811185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).