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

C19H21N7O2 — CID 175788988

IUPAC1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methoxyindole-2-carboxamide
SMILESCONC(=O)c1cc2ccccc2n1-c1nn(C(C)(C)C)c2ncnc(N)c12
InChIInChI=1S/C19H21N7O2/c1-19(2,3)26-16-14(15(20)21-10-22-16)17(23-26)25-12-8-6-5-7-11(12)9-13(25)18(27)24-28-4/h5-10H,1-4H3,(H,24,27)(H2,20,21,22)
InChIKeyBSJAGWXLVRSILO-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.40
Rot. Bonds3

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

1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methoxyindole-2-carboxamide (PubChem CID 175788988) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methoxyindole-2-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methoxyindole-2-carboxamide
PubChem CID175788988
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methoxyindole-2-carboxamide
SMILESCONC(=O)c1cc2ccccc2n1-c1nn(C(C)(C)C)c2ncnc(N)c12
InChIInChI=1S/C19H21N7O2/c1-19(2,3)26-16-14(15(20)21-10-22-16)17(23-26)25-12-8-6-5-7-11(12)9-13(25)18(27)24-28-4/h5-10H,1-4H3,(H,24,27)(H2,20,21,22)
InChIKeyBSJAGWXLVRSILO-UHFFFAOYSA-N
XLogP2.40
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-methoxyindole-2-carboxamide?
The IUPAC name of 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methoxyindole-2-carboxamide (CID 175788988) is 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methoxyindole-2-carboxamide.
What is the SMILES notation for 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methoxyindole-2-carboxamide?
The canonical SMILES for 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methoxyindole-2-carboxamide is CONC(=O)c1cc2ccccc2n1-c1nn(C(C)(C)C)c2ncnc(N)c12.
What is the InChIKey of 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methoxyindole-2-carboxamide?
The InChIKey is BSJAGWXLVRSILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-19(2,3)26-16-14(15(20)21-10-22-16)17(23-26)25-12-8-6-5-7-11(12)9-13(25)18(27)24-28-4/h5-10H,1-4H3,(H,24,27)(H2,20,21,22).
What are the key properties of 1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methoxyindole-2-carboxamide?
1-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methoxyindole-2-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxyindole-2-carboxamide is sourced from PubChem (CID 175788988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).