4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide

C26H28N8O — CID 138629388

IUPAC4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide
SMILESCN(C)c1ccccc1NC(=O)c1ccc(-c2nn(C3CC4CNC3C4)c3ncnc(N)c23)cc1
InChIInChI=1S/C26H28N8O/c1-33(2)20-6-4-3-5-18(20)31-26(35)17-9-7-16(8-10-17)23-22-24(27)29-14-30-25(22)34(32-23)21-12-15-11-19(21)28-13-15/h3-10,14-15,19,21,28H,11-13H2,1-2H3,(H,31,35)(H2,27,29,30)
InChIKeyDEOWBESXFFKAQE-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.32
Rot. Bonds5

About 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide

4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide (PubChem CID 138629388) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide
PubChem CID138629388
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide
SMILESCN(C)c1ccccc1NC(=O)c1ccc(-c2nn(C3CC4CNC3C4)c3ncnc(N)c23)cc1
InChIInChI=1S/C26H28N8O/c1-33(2)20-6-4-3-5-18(20)31-26(35)17-9-7-16(8-10-17)23-22-24(27)29-14-30-25(22)34(32-23)21-12-15-11-19(21)28-13-15/h3-10,14-15,19,21,28H,11-13H2,1-2H3,(H,31,35)(H2,27,29,30)
InChIKeyDEOWBESXFFKAQE-UHFFFAOYSA-N
XLogP3.32
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide?
The IUPAC name of 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide (CID 138629388) is 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide.
What is the SMILES notation for 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide?
The canonical SMILES for 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide is CN(C)c1ccccc1NC(=O)c1ccc(-c2nn(C3CC4CNC3C4)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide?
The InChIKey is DEOWBESXFFKAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-33(2)20-6-4-3-5-18(20)31-26(35)17-9-7-16(8-10-17)23-22-24(27)29-14-30-25(22)34(32-23)21-12-15-11-19(21)28-13-15/h3-10,14-15,19,21,28H,11-13H2,1-2H3,(H,31,35)(H2,27,29,30).
What are the key properties of 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide?
4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide has a molecular weight of 468.57 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide is sourced from PubChem (CID 138629388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).