tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate

C35H54ClN5O5Si — CID 90425441

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCC(C)n1ncc2c(NC3CCOCC3)cc(-c3cc(Cl)cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c3)nc21
InChIInChI=1S/C35H54ClN5O5Si/c1-23(2)41-32-29(20-37-41)31(38-26-12-14-43-15-13-26)19-30(39-32)24-16-25(36)18-27(17-24)44-22-28(46-47(10,11)35(6,7)8)21-40(9)33(42)45-34(3,4)5/h16-20,23,26,28H,12-15,21-22H2,1-11H3,(H,38,39)
InChIKeyLASUMQNPUBMBCA-UHFFFAOYSA-N
MW688.39 g/mol
LogP8.56
Rot. Bonds11

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate (PubChem CID 90425441) has the molecular formula C35H54ClN5O5Si and a molecular weight of 688.39 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate
PubChem CID90425441
Molecular FormulaC35H54ClN5O5Si
Molecular Weight688.39 g/mol
Exact Mass687.36
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCC(C)n1ncc2c(NC3CCOCC3)cc(-c3cc(Cl)cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c3)nc21
InChIInChI=1S/C35H54ClN5O5Si/c1-23(2)41-32-29(20-37-41)31(38-26-12-14-43-15-13-26)19-30(39-32)24-16-25(36)18-27(17-24)44-22-28(46-47(10,11)35(6,7)8)21-40(9)33(42)45-34(3,4)5/h16-20,23,26,28H,12-15,21-22H2,1-11H3,(H,38,39)
InChIKeyLASUMQNPUBMBCA-UHFFFAOYSA-N
XLogP8.56
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.39
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate (CID 90425441) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate is CC(C)n1ncc2c(NC3CCOCC3)cc(-c3cc(Cl)cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c3)nc21.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate?
The InChIKey is LASUMQNPUBMBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54ClN5O5Si/c1-23(2)41-32-29(20-37-41)31(38-26-12-14-43-15-13-26)19-30(39-32)24-16-25(36)18-27(17-24)44-22-28(46-47(10,11)35(6,7)8)21-40(9)33(42)45-34(3,4)5/h16-20,23,26,28H,12-15,21-22H2,1-11H3,(H,38,39).
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate?
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate has a molecular weight of 688.39 g/mol, XLogP of 8.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 90425441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).