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

C35H54BrN5O5Si — CID 90424989

IUPACtert-butyl N-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate
SMILESCC(C)n1nc(Br)c2c(NC3CCOCC3)cc(-c3cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c3)nc21
InChIInChI=1S/C35H54BrN5O5Si/c1-23(2)41-32-30(31(36)39-41)29(37-25-15-17-43-18-16-25)20-28(38-32)24-13-12-14-26(19-24)44-22-27(46-47(10,11)35(6,7)8)21-40(9)33(42)45-34(3,4)5/h12-14,19-20,23,25,27H,15-18,21-22H2,1-11H3,(H,37,38)
InChIKeyRTOPXCOCDRBKKD-UHFFFAOYSA-N
MW732.84 g/mol
LogP8.67
Rot. Bonds11

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

tert-butyl N-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate (PubChem CID 90424989) has the molecular formula C35H54BrN5O5Si and a molecular weight of 732.84 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate
PubChem CID90424989
Molecular FormulaC35H54BrN5O5Si
Molecular Weight732.84 g/mol
Exact Mass731.31
IUPAC Nametert-butyl N-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate
SMILESCC(C)n1nc(Br)c2c(NC3CCOCC3)cc(-c3cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c3)nc21
InChIInChI=1S/C35H54BrN5O5Si/c1-23(2)41-32-30(31(36)39-41)29(37-25-15-17-43-18-16-25)20-28(38-32)24-13-12-14-26(19-24)44-22-27(46-47(10,11)35(6,7)8)21-40(9)33(42)45-34(3,4)5/h12-14,19-20,23,25,27H,15-18,21-22H2,1-11H3,(H,37,38)
InChIKeyRTOPXCOCDRBKKD-UHFFFAOYSA-N
XLogP8.67
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.84
LogP ≤ 58.67
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-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate (CID 90424989) is tert-butyl N-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate is CC(C)n1nc(Br)c2c(NC3CCOCC3)cc(-c3cccc(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-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate?
The InChIKey is RTOPXCOCDRBKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54BrN5O5Si/c1-23(2)41-32-30(31(36)39-41)29(37-25-15-17-43-18-16-25)20-28(38-32)24-13-12-14-26(19-24)44-22-27(46-47(10,11)35(6,7)8)21-40(9)33(42)45-34(3,4)5/h12-14,19-20,23,25,27H,15-18,21-22H2,1-11H3,(H,37,38).
What are the key properties of tert-butyl N-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate?
tert-butyl N-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate has a molecular weight of 732.84 g/mol, XLogP of 8.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[3-bromo-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate is sourced from PubChem (CID 90424989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).