[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]-4,4-dimethylpentyl]-methylcarbamic acid

C35H51N7O5Si — CID 90425014

IUPAC[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]-4,4-dimethylpentyl]-methylcarbamic acid
SMILESCOc1cc(OC(C(CN(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(C)(C)C)cc(-c2cc(Nc3cncnc3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C35H51N7O5Si/c1-22(2)42-32-27(19-38-42)29(39-24-17-36-21-37-18-24)16-28(40-32)23-13-25(45-10)15-26(14-23)46-31(34(3,4)5)30(20-41(9)33(43)44)47-48(11,12)35(6,7)8/h13-19,21-22,30-31H,20H2,1-12H3,(H,39,40)(H,43,44)
InChIKeyVADMZOSDMITIKR-UHFFFAOYSA-N
MW677.92 g/mol
LogP8.02
Rot. Bonds12

About [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]-4,4-dimethylpentyl]-methylcarbamic acid

[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]-4,4-dimethylpentyl]-methylcarbamic acid (PubChem CID 90425014) has the molecular formula C35H51N7O5Si and a molecular weight of 677.92 g/mol. Its IUPAC name is [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]-4,4-dimethylpentyl]-methylcarbamic acid.

Molecular Properties

Compound Name[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]-4,4-dimethylpentyl]-methylcarbamic acid
PubChem CID90425014
Molecular FormulaC35H51N7O5Si
Molecular Weight677.92 g/mol
Exact Mass677.37
IUPAC Name[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]-4,4-dimethylpentyl]-methylcarbamic acid
SMILESCOc1cc(OC(C(CN(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(C)(C)C)cc(-c2cc(Nc3cncnc3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C35H51N7O5Si/c1-22(2)42-32-27(19-38-42)29(39-24-17-36-21-37-18-24)16-28(40-32)23-13-25(45-10)15-26(14-23)46-31(34(3,4)5)30(20-41(9)33(43)44)47-48(11,12)35(6,7)8/h13-19,21-22,30-31H,20H2,1-12H3,(H,39,40)(H,43,44)
InChIKeyVADMZOSDMITIKR-UHFFFAOYSA-N
XLogP8.02
TPSA136.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.92
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 [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]-4,4-dimethylpentyl]-methylcarbamic acid?
The IUPAC name of [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]-4,4-dimethylpentyl]-methylcarbamic acid (CID 90425014) is [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]-4,4-dimethylpentyl]-methylcarbamic acid.
What is the SMILES notation for [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]-4,4-dimethylpentyl]-methylcarbamic acid?
The canonical SMILES for [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]-4,4-dimethylpentyl]-methylcarbamic acid is COc1cc(OC(C(CN(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(C)(C)C)cc(-c2cc(Nc3cncnc3)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of [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]-4,4-dimethylpentyl]-methylcarbamic acid?
The InChIKey is VADMZOSDMITIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N7O5Si/c1-22(2)42-32-27(19-38-42)29(39-24-17-36-21-37-18-24)16-28(40-32)23-13-25(45-10)15-26(14-23)46-31(34(3,4)5)30(20-41(9)33(43)44)47-48(11,12)35(6,7)8/h13-19,21-22,30-31H,20H2,1-12H3,(H,39,40)(H,43,44).
What are the key properties of [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]-4,4-dimethylpentyl]-methylcarbamic acid?
[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]-4,4-dimethylpentyl]-methylcarbamic acid has a molecular weight of 677.92 g/mol, XLogP of 8.02, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-4,4-dimethylpentyl]-methylcarbamic acid is sourced from PubChem (CID 90425014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).