N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide

C38H47N5O3Si — CID 69353514

IUPACN-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide
SMILESCc1cc(C)nc(C=Cc2nn(C3CCCCO3)c3cc(Nc4ccccc4C(=O)NCC#CCO[Si](C)(C)C(C)(C)C)ccc23)c1
InChIInChI=1S/C38H47N5O3Si/c1-27-24-28(2)40-29(25-27)18-20-34-31-19-17-30(26-35(31)43(42-34)36-16-10-12-22-45-36)41-33-15-9-8-14-32(33)37(44)39-21-11-13-23-46-47(6,7)38(3,4)5/h8-9,14-15,17-20,24-26,36,41H,10,12,16,21-23H2,1-7H3,(H,39,44)
InChIKeyXLHSOJQLSZYDOL-UHFFFAOYSA-N
MW649.91 g/mol
LogP8.42
Rot. Bonds9

About N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide

N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide (PubChem CID 69353514) has the molecular formula C38H47N5O3Si and a molecular weight of 649.91 g/mol. Its IUPAC name is N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide.

Molecular Properties

Compound NameN-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide
PubChem CID69353514
Molecular FormulaC38H47N5O3Si
Molecular Weight649.91 g/mol
Exact Mass649.34
IUPAC NameN-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide
SMILESCc1cc(C)nc(C=Cc2nn(C3CCCCO3)c3cc(Nc4ccccc4C(=O)NCC#CCO[Si](C)(C)C(C)(C)C)ccc23)c1
InChIInChI=1S/C38H47N5O3Si/c1-27-24-28(2)40-29(25-27)18-20-34-31-19-17-30(26-35(31)43(42-34)36-16-10-12-22-45-36)41-33-15-9-8-14-32(33)37(44)39-21-11-13-23-46-47(6,7)38(3,4)5/h8-9,14-15,17-20,24-26,36,41H,10,12,16,21-23H2,1-7H3,(H,39,44)
InChIKeyXLHSOJQLSZYDOL-UHFFFAOYSA-N
XLogP8.42
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.91
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide?
The IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide (CID 69353514) is N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide.
What is the SMILES notation for N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide?
The canonical SMILES for N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide is Cc1cc(C)nc(C=Cc2nn(C3CCCCO3)c3cc(Nc4ccccc4C(=O)NCC#CCO[Si](C)(C)C(C)(C)C)ccc23)c1.
What is the InChIKey of N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide?
The InChIKey is XLHSOJQLSZYDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O3Si/c1-27-24-28(2)40-29(25-27)18-20-34-31-19-17-30(26-35(31)43(42-34)36-16-10-12-22-45-36)41-33-15-9-8-14-32(33)37(44)39-21-11-13-23-46-47(6,7)38(3,4)5/h8-9,14-15,17-20,24-26,36,41H,10,12,16,21-23H2,1-7H3,(H,39,44).
What are the key properties of N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide?
N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide has a molecular weight of 649.91 g/mol, XLogP of 8.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[[3-[2-(4,6-dimethyl-2-pyridinyl)ethenyl]-1-(oxan-2-yl)indazol-6-yl]amino]benzamide is sourced from PubChem (CID 69353514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).