1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide

C22H25N7O — CID 175788995

IUPAC1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide
SMILESCC(C)(C)n1nc(-n2c(C(=O)NC3CCC3)cc3ccccc32)c2c(N)ncnc21
InChIInChI=1S/C22H25N7O/c1-22(2,3)29-19-17(18(23)24-12-25-19)20(27-29)28-15-10-5-4-7-13(15)11-16(28)21(30)26-14-8-6-9-14/h4-5,7,10-12,14H,6,8-9H2,1-3H3,(H,26,30)(H2,23,24,25)
InChIKeyXKRUUYKZRHLKDJ-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.39
Rot. Bonds3

About 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide

1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide (PubChem CID 175788995) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide
PubChem CID175788995
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide
SMILESCC(C)(C)n1nc(-n2c(C(=O)NC3CCC3)cc3ccccc32)c2c(N)ncnc21
InChIInChI=1S/C22H25N7O/c1-22(2,3)29-19-17(18(23)24-12-25-19)20(27-29)28-15-10-5-4-7-13(15)11-16(28)21(30)26-14-8-6-9-14/h4-5,7,10-12,14H,6,8-9H2,1-3H3,(H,26,30)(H2,23,24,25)
InChIKeyXKRUUYKZRHLKDJ-UHFFFAOYSA-N
XLogP3.39
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide?
The IUPAC name of 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide (CID 175788995) is 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide.
What is the SMILES notation for 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide?
The canonical SMILES for 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide is CC(C)(C)n1nc(-n2c(C(=O)NC3CCC3)cc3ccccc32)c2c(N)ncnc21.
What is the InChIKey of 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide?
The InChIKey is XKRUUYKZRHLKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-22(2,3)29-19-17(18(23)24-12-25-19)20(27-29)28-15-10-5-4-7-13(15)11-16(28)21(30)26-14-8-6-9-14/h4-5,7,10-12,14H,6,8-9H2,1-3H3,(H,26,30)(H2,23,24,25).
What are the key properties of 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide?
1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclobutylindole-2-carboxamide is sourced from PubChem (CID 175788995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).