tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate

C23H28N4O4 — CID 126623181

IUPACtert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate
SMILESCC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(OC(C)(C)C)nc3)cc12
InChIInChI=1S/C23H28N4O4/c1-14(28)20-17-10-15(16-11-24-21(25-12-16)31-23(5,6)7)8-9-18(17)27(26-20)13-19(29)30-22(2,3)4/h8-12H,13H2,1-7H3
InChIKeyCXXNOJHQSXIRDV-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate

tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate (PubChem CID 126623181) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate
PubChem CID126623181
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Nametert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate
SMILESCC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(OC(C)(C)C)nc3)cc12
InChIInChI=1S/C23H28N4O4/c1-14(28)20-17-10-15(16-11-24-21(25-12-16)31-23(5,6)7)8-9-18(17)27(26-20)13-19(29)30-22(2,3)4/h8-12H,13H2,1-7H3
InChIKeyCXXNOJHQSXIRDV-UHFFFAOYSA-N
XLogP4.21
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate (CID 126623181) is tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate is CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(OC(C)(C)C)nc3)cc12.
What is the InChIKey of tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate?
The InChIKey is CXXNOJHQSXIRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-14(28)20-17-10-15(16-11-24-21(25-12-16)31-23(5,6)7)8-9-18(17)27(26-20)13-19(29)30-22(2,3)4/h8-12H,13H2,1-7H3.
What are the key properties of tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate?
tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate has a molecular weight of 424.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate is sourced from PubChem (CID 126623181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).