tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate

C23H28N6O2 — CID 91597714

IUPACtert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate
SMILESCCc1ccc2c(c1)cc(-c1nn(C(C)C)c3ncnc(N)c13)n2C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N6O2/c1-7-14-8-9-16-15(10-14)11-17(28(16)22(30)31-23(4,5)6)19-18-20(24)25-12-26-21(18)29(27-19)13(2)3/h8-13H,7H2,1-6H3,(H2,24,25,26)
InChIKeyGNJNQAWNKTZAGM-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate

tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate (PubChem CID 91597714) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate
PubChem CID91597714
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Nametert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate
SMILESCCc1ccc2c(c1)cc(-c1nn(C(C)C)c3ncnc(N)c13)n2C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N6O2/c1-7-14-8-9-16-15(10-14)11-17(28(16)22(30)31-23(4,5)6)19-18-20(24)25-12-26-21(18)29(27-19)13(2)3/h8-13H,7H2,1-6H3,(H2,24,25,26)
InChIKeyGNJNQAWNKTZAGM-UHFFFAOYSA-N
XLogP4.96
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Afimetoran
CID 132271862
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 24905152
6-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl)methyl)quinoline
CID 44206063
N-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide
CID 57384039
(R)-2-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11538251
(R)-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11581252
6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 59341847
1-[(3R)-3-[4-amino-3-(1-methylindol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137348469
tert-butyl 5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-1-carboxylate
CID 24905185
tert-butyl 5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-1-carboxylate
CID 24905187
3-(1H-indol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905188
3-(1H-indol-5-yl)-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905193

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate (CID 91597714) is tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate is CCc1ccc2c(c1)cc(-c1nn(C(C)C)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate?
The InChIKey is GNJNQAWNKTZAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-7-14-8-9-16-15(10-14)11-17(28(16)22(30)31-23(4,5)6)19-18-20(24)25-12-26-21(18)29(27-19)13(2)3/h8-13H,7H2,1-6H3,(H2,24,25,26).
What are the key properties of tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate?
tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate has a molecular weight of 420.52 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate is sourced from PubChem (CID 91597714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).