(2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine

C37H57IN8O3Si — CID 172572963

IUPAC(2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine
SMILESC=Cc1nn(C2CCCCO2)c2c(C)nc(-c3c(C)nn(C)c3O[C@@H](C)CN(C)Cc3c(I)c(C)nn3C[C@H](C)O[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C37H57IN8O3Si/c1-14-29-28-19-30(39-27(6)35(28)46(42-29)32-17-15-16-18-47-32)33-25(4)40-44(11)36(33)48-23(2)20-43(10)22-31-34(38)26(5)41-45(31)21-24(3)49-50(12,13)37(7,8)9/h14,19,23-24,32H,1,15-18,20-22H2,2-13H3/t23-,24-,32?/m0/s1
InChIKeyFVJVZFQLUKVMCV-JSCCISODSA-N
MW816.91 g/mol
LogP8.21
Rot. Bonds13

About (2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine

(2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine (PubChem CID 172572963) has the molecular formula C37H57IN8O3Si and a molecular weight of 816.91 g/mol. Its IUPAC name is (2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine.

Molecular Properties

Compound Name(2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine
PubChem CID172572963
Molecular FormulaC37H57IN8O3Si
Molecular Weight816.91 g/mol
Exact Mass816.34
IUPAC Name(2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine
SMILESC=Cc1nn(C2CCCCO2)c2c(C)nc(-c3c(C)nn(C)c3O[C@@H](C)CN(C)Cc3c(I)c(C)nn3C[C@H](C)O[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C37H57IN8O3Si/c1-14-29-28-19-30(39-27(6)35(28)46(42-29)32-17-15-16-18-47-32)33-25(4)40-44(11)36(33)48-23(2)20-43(10)22-31-34(38)26(5)41-45(31)21-24(3)49-50(12,13)37(7,8)9/h14,19,23-24,32H,1,15-18,20-22H2,2-13H3/t23-,24-,32?/m0/s1
InChIKeyFVJVZFQLUKVMCV-JSCCISODSA-N
XLogP8.21
TPSA97.28 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.91
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine?
The IUPAC name of (2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine (CID 172572963) is (2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine.
What is the SMILES notation for (2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine?
The canonical SMILES for (2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine is C=Cc1nn(C2CCCCO2)c2c(C)nc(-c3c(C)nn(C)c3O[C@@H](C)CN(C)Cc3c(I)c(C)nn3C[C@H](C)O[Si](C)(C)C(C)(C)C)cc12.
What is the InChIKey of (2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine?
The InChIKey is FVJVZFQLUKVMCV-JSCCISODSA-N. The full InChI is InChI=1S/C37H57IN8O3Si/c1-14-29-28-19-30(39-27(6)35(28)46(42-29)32-17-15-16-18-47-32)33-25(4)40-44(11)36(33)48-23(2)20-43(10)22-31-34(38)26(5)41-45(31)21-24(3)49-50(12,13)37(7,8)9/h14,19,23-24,32H,1,15-18,20-22H2,2-13H3/t23-,24-,32?/m0/s1.
What are the key properties of (2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine?
(2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine has a molecular weight of 816.91 g/mol, XLogP of 8.21, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-iodo-3-methylpyrazol-5-yl]methyl]-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine is sourced from PubChem (CID 172572963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).