4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;hydrochloride

C23H23ClN8O — CID 138629394

IUPAC4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;hydrochloride
SMILESCl.Nc1ncnc2c1c(-c1ccc(C(=O)Nc3ccccn3)cc1)nn2C1CC2CNC1C2
InChIInChI=1S/C23H22N8O.ClH/c24-21-19-20(14-4-6-15(7-5-14)23(32)29-18-3-1-2-8-25-18)30-31(22(19)28-12-27-21)17-10-13-9-16(17)26-11-13;/h1-8,12-13,16-17,26H,9-11H2,(H2,24,27,28)(H,25,29,32);1H
InChIKeyLCYUVNAOEMETCJ-UHFFFAOYSA-N
MW462.95 g/mol
LogP3.07
Rot. Bonds4

About 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;hydrochloride

4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;hydrochloride (PubChem CID 138629394) has the molecular formula C23H23ClN8O and a molecular weight of 462.95 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-pyridin-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;hydrochloride
PubChem CID138629394
Molecular FormulaC23H23ClN8O
Molecular Weight462.95 g/mol
Exact Mass462.17
IUPAC Name4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;hydrochloride
SMILESCl.Nc1ncnc2c1c(-c1ccc(C(=O)Nc3ccccn3)cc1)nn2C1CC2CNC1C2
InChIInChI=1S/C23H22N8O.ClH/c24-21-19-20(14-4-6-15(7-5-14)23(32)29-18-3-1-2-8-25-18)30-31(22(19)28-12-27-21)17-10-13-9-16(17)26-11-13;/h1-8,12-13,16-17,26H,9-11H2,(H2,24,27,28)(H,25,29,32);1H
InChIKeyLCYUVNAOEMETCJ-UHFFFAOYSA-N
XLogP3.07
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-amino-1-[(4R)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide
CID 138660377
4-[4-amino-1-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide;hydrochloride
CID 138629232
4-[4-amino-1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
CID 138660362
N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide
CID 138629362
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
1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 138629243
4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 142741834
tert-butyl 6-[4-amino-3-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660519
4-[4-amino-1-(1-prop-2-enoylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 118696689
4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 118692432
4-[4-amino-1-[(1R,4R,6R)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
CID 139452604
4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
CID 159978615

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-pyridin-2-ylbenzamide;hydrochloride?
The IUPAC name of 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;hydrochloride (CID 138629394) is 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;hydrochloride.
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-pyridin-2-ylbenzamide;hydrochloride?
The canonical SMILES for 4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;hydrochloride is Cl.Nc1ncnc2c1c(-c1ccc(C(=O)Nc3ccccn3)cc1)nn2C1CC2CNC1C2.
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-pyridin-2-ylbenzamide;hydrochloride?
The InChIKey is LCYUVNAOEMETCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O.ClH/c24-21-19-20(14-4-6-15(7-5-14)23(32)29-18-3-1-2-8-25-18)30-31(22(19)28-12-27-21)17-10-13-9-16(17)26-11-13;/h1-8,12-13,16-17,26H,9-11H2,(H2,24,27,28)(H,25,29,32);1H.
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-pyridin-2-ylbenzamide;hydrochloride?
4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;hydrochloride has a molecular weight of 462.95 g/mol, XLogP of 3.07, 4 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-pyridin-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 138629394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).