tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate

C32H44FN5O6SSi — CID 159017321

IUPACtert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOc1cc(S(C)(=O)=O)c(F)cc1Nc1nccc(-c2cnc3c(c2)C(C)(CO[Si](C)(C)C(C)(C)C)CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C32H44FN5O6SSi/c1-30(2,3)44-29(39)38-18-32(7,19-43-46(10,11)31(4,5)6)21-14-20(17-35-27(21)38)23-12-13-34-28(36-23)37-24-15-22(33)26(45(9,40)41)16-25(24)42-8/h12-17H,18-19H2,1-11H3,(H,34,36,37)
InChIKeyJTGHEJWMHKWEBD-UHFFFAOYSA-N
MW673.88 g/mol
LogP6.87
Rot. Bonds8

About tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 159017321) has the molecular formula C32H44FN5O6SSi and a molecular weight of 673.88 g/mol. Its IUPAC name is tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID159017321
Molecular FormulaC32H44FN5O6SSi
Molecular Weight673.88 g/mol
Exact Mass673.28
IUPAC Nametert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOc1cc(S(C)(=O)=O)c(F)cc1Nc1nccc(-c2cnc3c(c2)C(C)(CO[Si](C)(C)C(C)(C)C)CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C32H44FN5O6SSi/c1-30(2,3)44-29(39)38-18-32(7,19-43-46(10,11)31(4,5)6)21-14-20(17-35-27(21)38)23-12-13-34-28(36-23)37-24-15-22(33)26(45(9,40)41)16-25(24)42-8/h12-17H,18-19H2,1-11H3,(H,34,36,37)
InChIKeyJTGHEJWMHKWEBD-UHFFFAOYSA-N
XLogP6.87
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.88
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate
CID 153471911
N-(4-bromo-2-methoxyphenyl)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-amine
CID 160978703
tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate
CID 137399332
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate
CID 153471907
tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 153281685
tert-butyl 5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-methyl-3-(2-methylsulfonyloxyethoxymethyl)-2H-indole-1-carboxylate
CID 130268205
tert-butyl 7-cyano-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-3-(2-methylsulfonyloxyethoxymethyl)-2H-indole-1-carboxylate
CID 130268040
tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate
CID 130268736
CID 156662383
CID 156662383
tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130270601
CID 153471904
CID 153471904
tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130271123

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate (CID 159017321) is tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate is COc1cc(S(C)(=O)=O)c(F)cc1Nc1nccc(-c2cnc3c(c2)C(C)(CO[Si](C)(C)C(C)(C)C)CN3C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is JTGHEJWMHKWEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN5O6SSi/c1-30(2,3)44-29(39)38-18-32(7,19-43-46(10,11)31(4,5)6)21-14-20(17-35-27(21)38)23-12-13-34-28(36-23)37-24-15-22(33)26(45(9,40)41)16-25(24)42-8/h12-17H,18-19H2,1-11H3,(H,34,36,37).
What are the key properties of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 673.88 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-fluoro-2-methoxy-4-methylsulfonylanilino)pyrimidin-4-yl]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 159017321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).