3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide

C39H38ClN7O4Si — CID 76550508

IUPAC3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide
SMILESCc1c(C#N)cccc1-n1ncc2c(OC(COCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)Nc3ccc(Cl)cn3)ncnc21
InChIInChI=1S/C39H38ClN7O4Si/c1-27-28(22-41)12-11-17-33(27)47-36-32(24-45-47)38(44-26-43-36)51-34(37(48)46-35-19-18-29(40)23-42-35)25-49-20-21-50-52(39(2,3)4,30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5-19,23-24,26,34H,20-21,25H2,1-4H3,(H,42,46,48)
InChIKeyVBQNPVZQULHHOC-UHFFFAOYSA-N
MW732.32 g/mol
LogP6.02
Rot. Bonds13

About 3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide

3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide (PubChem CID 76550508) has the molecular formula C39H38ClN7O4Si and a molecular weight of 732.32 g/mol. Its IUPAC name is 3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide.

Molecular Properties

Compound Name3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide
PubChem CID76550508
Molecular FormulaC39H38ClN7O4Si
Molecular Weight732.32 g/mol
Exact Mass731.24
IUPAC Name3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide
SMILESCc1c(C#N)cccc1-n1ncc2c(OC(COCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)Nc3ccc(Cl)cn3)ncnc21
InChIInChI=1S/C39H38ClN7O4Si/c1-27-28(22-41)12-11-17-33(27)47-36-32(24-45-47)38(44-26-43-36)51-34(37(48)46-35-19-18-29(40)23-42-35)25-49-20-21-50-52(39(2,3)4,30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5-19,23-24,26,34H,20-21,25H2,1-4H3,(H,42,46,48)
InChIKeyVBQNPVZQULHHOC-UHFFFAOYSA-N
XLogP6.02
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.32
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide?
The IUPAC name of 3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide (CID 76550508) is 3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide.
What is the SMILES notation for 3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide?
The canonical SMILES for 3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide is Cc1c(C#N)cccc1-n1ncc2c(OC(COCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)Nc3ccc(Cl)cn3)ncnc21.
What is the InChIKey of 3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide?
The InChIKey is VBQNPVZQULHHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClN7O4Si/c1-27-28(22-41)12-11-17-33(27)47-36-32(24-45-47)38(44-26-43-36)51-34(37(48)46-35-19-18-29(40)23-42-35)25-49-20-21-50-52(39(2,3)4,30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5-19,23-24,26,34H,20-21,25H2,1-4H3,(H,42,46,48).
What are the key properties of 3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide?
3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide has a molecular weight of 732.32 g/mol, XLogP of 6.02, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-N-(5-chloro-2-pyridinyl)-2-[1-(3-cyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide is sourced from PubChem (CID 76550508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).