4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde

C24H28N6O2S — CID 156888120

IUPAC4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde
SMILESCc1cc(-c2nc3c(=O)n(C4CC(C)(C)N(C=O)C(C)(C)C4)cnc3s2)cc2cn(C)nc12
InChIInChI=1S/C24H28N6O2S/c1-14-7-15(8-16-11-28(6)27-18(14)16)20-26-19-21(33-20)25-12-29(22(19)32)17-9-23(2,3)30(13-31)24(4,5)10-17/h7-8,11-13,17H,9-10H2,1-6H3
InChIKeyVCXFUIMRUXNJOJ-UHFFFAOYSA-N
MW464.60 g/mol
LogP4.07
Rot. Bonds3

About 4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde

4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde (PubChem CID 156888120) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde
PubChem CID156888120
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde
SMILESCc1cc(-c2nc3c(=O)n(C4CC(C)(C)N(C=O)C(C)(C)C4)cnc3s2)cc2cn(C)nc12
InChIInChI=1S/C24H28N6O2S/c1-14-7-15(8-16-11-28(6)27-18(14)16)20-26-19-21(33-20)25-12-29(22(19)32)17-9-23(2,3)30(13-31)24(4,5)10-17/h7-8,11-13,17H,9-10H2,1-6H3
InChIKeyVCXFUIMRUXNJOJ-UHFFFAOYSA-N
XLogP4.07
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde?
The IUPAC name of 4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde (CID 156888120) is 4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde is Cc1cc(-c2nc3c(=O)n(C4CC(C)(C)N(C=O)C(C)(C)C4)cnc3s2)cc2cn(C)nc12.
What is the InChIKey of 4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde?
The InChIKey is VCXFUIMRUXNJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-14-7-15(8-16-11-28(6)27-18(14)16)20-26-19-21(33-20)25-12-29(22(19)32)17-9-23(2,3)30(13-31)24(4,5)10-17/h7-8,11-13,17H,9-10H2,1-6H3.
What are the key properties of 4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde?
4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde has a molecular weight of 464.60 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,7-dimethylindazol-5-yl)-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]-2,2,6,6-tetramethylpiperidine-1-carbaldehyde is sourced from PubChem (CID 156888120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).