(2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine

C36H55IN8O4Si — CID 172572952

IUPAC(2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine
SMILESC=Cc1nn(C2CCCCO2)c2cnc(-c3cnn(C)c3O[C@@H](C)CN(C)Cc3c(I)c(OC(C)C)nn3CCO[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C36H55IN8O4Si/c1-12-28-26-19-29(38-21-30(26)45(40-28)32-15-13-14-17-46-32)27-20-39-43(9)35(27)49-25(4)22-42(8)23-31-33(37)34(48-24(2)3)41-44(31)16-18-47-50(10,11)36(5,6)7/h12,19-21,24-25,32H,1,13-18,22-23H2,2-11H3/t25-,32?/m0/s1
InChIKeyDZEPETFMNNXOEL-HKIGIVDHSA-N
MW818.88 g/mol
LogP7.68
Rot. Bonds15

About (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine

(2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine (PubChem CID 172572952) has the molecular formula C36H55IN8O4Si and a molecular weight of 818.88 g/mol. Its IUPAC name is (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine.

Molecular Properties

Compound Name(2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine
PubChem CID172572952
Molecular FormulaC36H55IN8O4Si
Molecular Weight818.88 g/mol
Exact Mass818.32
IUPAC Name(2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine
SMILESC=Cc1nn(C2CCCCO2)c2cnc(-c3cnn(C)c3O[C@@H](C)CN(C)Cc3c(I)c(OC(C)C)nn3CCO[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C36H55IN8O4Si/c1-12-28-26-19-29(38-21-30(26)45(40-28)32-15-13-14-17-46-32)27-20-39-43(9)35(27)49-25(4)22-42(8)23-31-33(37)34(48-24(2)3)41-44(31)16-18-47-50(10,11)36(5,6)7/h12,19-21,24-25,32H,1,13-18,22-23H2,2-11H3/t25-,32?/m0/s1
InChIKeyDZEPETFMNNXOEL-HKIGIVDHSA-N
XLogP7.68
TPSA106.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.88
LogP ≤ 57.68
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'}

Analyze (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine?
The IUPAC name of (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine (CID 172572952) is (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine.
What is the SMILES notation for (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine?
The canonical SMILES for (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine is C=Cc1nn(C2CCCCO2)c2cnc(-c3cnn(C)c3O[C@@H](C)CN(C)Cc3c(I)c(OC(C)C)nn3CCO[Si](C)(C)C(C)(C)C)cc12.
What is the InChIKey of (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine?
The InChIKey is DZEPETFMNNXOEL-HKIGIVDHSA-N. The full InChI is InChI=1S/C36H55IN8O4Si/c1-12-28-26-19-29(38-21-30(26)45(40-28)32-15-13-14-17-46-32)27-20-39-43(9)35(27)49-25(4)22-42(8)23-31-33(37)34(48-24(2)3)41-44(31)16-18-47-50(10,11)36(5,6)7/h12,19-21,24-25,32H,1,13-18,22-23H2,2-11H3/t25-,32?/m0/s1.
What are the key properties of (2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine?
(2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine has a molecular weight of 818.88 g/mol, XLogP of 7.68, 15 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]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl]-2-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine is sourced from PubChem (CID 172572952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).