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

C35H51N7O5Si — CID 90425013

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCOc1cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)cc(-c2cc(Nc3cncnc3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C35H51N7O5Si/c1-23(2)42-32-29(19-38-42)31(39-25-17-36-22-37-18-25)16-30(40-32)24-13-26(44-10)15-27(14-24)45-21-28(47-48(11,12)35(6,7)8)20-41(9)33(43)46-34(3,4)5/h13-19,22-23,28H,20-21H2,1-12H3,(H,39,40)
InChIKeyHWRXHNJYIGSPEY-UHFFFAOYSA-N
MW677.92 g/mol
LogP7.86
Rot. Bonds12

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

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate (PubChem CID 90425013) has the molecular formula C35H51N7O5Si and a molecular weight of 677.92 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate
PubChem CID90425013
Molecular FormulaC35H51N7O5Si
Molecular Weight677.92 g/mol
Exact Mass677.37
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCOc1cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)cc(-c2cc(Nc3cncnc3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C35H51N7O5Si/c1-23(2)42-32-29(19-38-42)31(39-25-17-36-22-37-18-25)16-30(40-32)24-13-26(44-10)15-27(14-24)45-21-28(47-48(11,12)35(6,7)8)20-41(9)33(43)46-34(3,4)5/h13-19,22-23,28H,20-21H2,1-12H3,(H,39,40)
InChIKeyHWRXHNJYIGSPEY-UHFFFAOYSA-N
XLogP7.86
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.92
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[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-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate (CID 90425013) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[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-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[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-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate is COc1cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)cc(-c2cc(Nc3cncnc3)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate?
The InChIKey is HWRXHNJYIGSPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N7O5Si/c1-23(2)42-32-29(19-38-42)31(39-25-17-36-22-37-18-25)16-30(40-32)24-13-26(44-10)15-27(14-24)45-21-28(47-48(11,12)35(6,7)8)20-41(9)33(43)46-34(3,4)5/h13-19,22-23,28H,20-21H2,1-12H3,(H,39,40).
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate?
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate has a molecular weight of 677.92 g/mol, XLogP of 7.86, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 90425013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).