1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one

C27H33N5O2Si — CID 140798238

IUPAC1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one
SMILESCCCC(=O)c1nccc(-c2ccc3cnn(-c4cccc(CO[Si](C)(C)C(C)(C)C)n4)c3c2)n1
InChIInChI=1S/C27H33N5O2Si/c1-7-9-24(33)26-28-15-14-22(31-26)19-12-13-20-17-29-32(23(20)16-19)25-11-8-10-21(30-25)18-34-35(5,6)27(2,3)4/h8,10-17H,7,9,18H2,1-6H3
InChIKeyLHEKOEYOJBNUKH-UHFFFAOYSA-N
MW487.68 g/mol
LogP6.38
Rot. Bonds8

About 1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one

1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one (PubChem CID 140798238) has the molecular formula C27H33N5O2Si and a molecular weight of 487.68 g/mol. Its IUPAC name is 1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one
PubChem CID140798238
Molecular FormulaC27H33N5O2Si
Molecular Weight487.68 g/mol
Exact Mass487.24
IUPAC Name1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one
SMILESCCCC(=O)c1nccc(-c2ccc3cnn(-c4cccc(CO[Si](C)(C)C(C)(C)C)n4)c3c2)n1
InChIInChI=1S/C27H33N5O2Si/c1-7-9-24(33)26-28-15-14-22(31-26)19-12-13-20-17-29-32(23(20)16-19)25-11-8-10-21(30-25)18-34-35(5,6)27(2,3)4/h8,10-17H,7,9,18H2,1-6H3
InChIKeyLHEKOEYOJBNUKH-UHFFFAOYSA-N
XLogP6.38
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.68
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one?
The IUPAC name of 1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one (CID 140798238) is 1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one.
What is the SMILES notation for 1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one?
The canonical SMILES for 1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one is CCCC(=O)c1nccc(-c2ccc3cnn(-c4cccc(CO[Si](C)(C)C(C)(C)C)n4)c3c2)n1.
What is the InChIKey of 1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one?
The InChIKey is LHEKOEYOJBNUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2Si/c1-7-9-24(33)26-28-15-14-22(31-26)19-12-13-20-17-29-32(23(20)16-19)25-11-8-10-21(30-25)18-34-35(5,6)27(2,3)4/h8,10-17H,7,9,18H2,1-6H3.
What are the key properties of 1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one?
1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one has a molecular weight of 487.68 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-2-yl]butan-1-one is sourced from PubChem (CID 140798238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).