(2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine

C37H57IN8O4Si — CID 172573367

IUPAC(2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine
SMILESC=Cc1nn(C2CCCCO2)c2cnc(-c3c(C)nn(C)c3O[C@@H](C)CN(CC)Cc3c(I)c(OCC)nn3CCO[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C37H57IN8O4Si/c1-12-28-27-21-29(39-22-30(27)46(41-28)32-17-15-16-19-48-32)33-26(5)40-43(9)36(33)50-25(4)23-44(13-2)24-31-34(38)35(47-14-3)42-45(31)18-20-49-51(10,11)37(6,7)8/h12,21-22,25,32H,1,13-20,23-24H2,2-11H3/t25-,32?/m0/s1
InChIKeyHDGBINOLJGKFBB-HKIGIVDHSA-N
MW832.90 g/mol
LogP7.99
Rot. Bonds16

About (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine

(2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine (PubChem CID 172573367) has the molecular formula C37H57IN8O4Si and a molecular weight of 832.90 g/mol. Its IUPAC name is (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine.

Molecular Properties

Compound Name(2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine
PubChem CID172573367
Molecular FormulaC37H57IN8O4Si
Molecular Weight832.90 g/mol
Exact Mass832.33
IUPAC Name(2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine
SMILESC=Cc1nn(C2CCCCO2)c2cnc(-c3c(C)nn(C)c3O[C@@H](C)CN(CC)Cc3c(I)c(OCC)nn3CCO[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C37H57IN8O4Si/c1-12-28-27-21-29(39-22-30(27)46(41-28)32-17-15-16-19-48-32)33-26(5)40-43(9)36(33)50-25(4)23-44(13-2)24-31-34(38)35(47-14-3)42-45(31)18-20-49-51(10,11)37(6,7)8/h12,21-22,25,32H,1,13-20,23-24H2,2-11H3/t25-,32?/m0/s1
InChIKeyHDGBINOLJGKFBB-HKIGIVDHSA-N
XLogP7.99
TPSA106.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.90
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine?
The IUPAC name of (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine (CID 172573367) is (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine.
What is the SMILES notation for (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine?
The canonical SMILES for (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine is C=Cc1nn(C2CCCCO2)c2cnc(-c3c(C)nn(C)c3O[C@@H](C)CN(CC)Cc3c(I)c(OCC)nn3CCO[Si](C)(C)C(C)(C)C)cc12.
What is the InChIKey of (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine?
The InChIKey is HDGBINOLJGKFBB-HKIGIVDHSA-N. The full InChI is InChI=1S/C37H57IN8O4Si/c1-12-28-27-21-29(39-22-30(27)46(41-28)32-17-15-16-19-48-32)33-26(5)40-43(9)36(33)50-25(4)23-44(13-2)24-31-34(38)35(47-14-3)42-45(31)18-20-49-51(10,11)37(6,7)8/h12,21-22,25,32H,1,13-20,23-24H2,2-11H3/t25-,32?/m0/s1.
What are the key properties of (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine?
(2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine has a molecular weight of 832.90 g/mol, XLogP of 7.99, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-ethylpropan-1-amine is sourced from PubChem (CID 172573367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).