tert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate

C23H26N6O2 — CID 24905187

IUPACtert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21
InChIInChI=1S/C23H26N6O2/c1-23(2,3)31-22(30)28-11-10-14-12-15(8-9-17(14)28)19-18-20(24)25-13-26-21(18)29(27-19)16-6-4-5-7-16/h8-13,16H,4-7H2,1-3H3,(H2,24,25,26)
InChIKeyFASPJDRKOSUHHS-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.93
Rot. Bonds2

About tert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate

tert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate (PubChem CID 24905187) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is tert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate
PubChem CID24905187
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Nametert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21
InChIInChI=1S/C23H26N6O2/c1-23(2,3)31-22(30)28-11-10-14-12-15(8-9-17(14)28)19-18-20(24)25-13-26-21(18)29(27-19)16-6-4-5-7-16/h8-13,16H,4-7H2,1-3H3,(H2,24,25,26)
InChIKeyFASPJDRKOSUHHS-UHFFFAOYSA-N
XLogP4.93
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate (CID 24905187) is tert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21.
What is the InChIKey of tert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate?
The InChIKey is FASPJDRKOSUHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-23(2,3)31-22(30)28-11-10-14-12-15(8-9-17(14)28)19-18-20(24)25-13-26-21(18)29(27-19)16-6-4-5-7-16/h8-13,16H,4-7H2,1-3H3,(H2,24,25,26).
What are the key properties of tert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate?
tert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate is sourced from PubChem (CID 24905187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).