1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone

C21H24N4O2 — CID 146435575

IUPAC1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone
SMILESCC(=O)c1nn(C(C)(C)C)c2c(C)cc(-c3cnc(C4COC4)nc3)cc12
InChIInChI=1S/C21H24N4O2/c1-12-6-14(15-8-22-20(23-9-15)16-10-27-11-16)7-17-18(13(2)26)24-25(19(12)17)21(3,4)5/h6-9,16H,10-11H2,1-5H3
InChIKeyMDCPIZLHHQOYJB-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.87
Rot. Bonds3

About 1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone

1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone (PubChem CID 146435575) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone
PubChem CID146435575
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone
SMILESCC(=O)c1nn(C(C)(C)C)c2c(C)cc(-c3cnc(C4COC4)nc3)cc12
InChIInChI=1S/C21H24N4O2/c1-12-6-14(15-8-22-20(23-9-15)16-10-27-11-16)7-17-18(13(2)26)24-25(19(12)17)21(3,4)5/h6-9,16H,10-11H2,1-5H3
InChIKeyMDCPIZLHHQOYJB-UHFFFAOYSA-N
XLogP3.87
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone?
The IUPAC name of 1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone (CID 146435575) is 1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone?
The canonical SMILES for 1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone is CC(=O)c1nn(C(C)(C)C)c2c(C)cc(-c3cnc(C4COC4)nc3)cc12.
What is the InChIKey of 1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone?
The InChIKey is MDCPIZLHHQOYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-12-6-14(15-8-22-20(23-9-15)16-10-27-11-16)7-17-18(13(2)26)24-25(19(12)17)21(3,4)5/h6-9,16H,10-11H2,1-5H3.
What are the key properties of 1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone?
1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone has a molecular weight of 364.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-7-methyl-5-[2-(oxetan-3-yl)pyrimidin-5-yl]indazol-3-yl]ethanone is sourced from PubChem (CID 146435575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).