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

C24H25ClN8O2 — CID 138629232

About 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

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 (PubChem CID 138629232) has the molecular formula C24H25ClN8O2 and a molecular weight of 492.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138629232
• Molecular Formula: C24H25ClN8O2
• Molecular Weight: 492.97 g/mol
• Exact Mass: 492.18
• IUPAC Name: 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
• SMILES: COc1cc(C(=O)Nc2ccccn2)ccc1-c1nn([C@H]2C[C@@H]3CN[C@H]2C3)c2ncnc(N)c12.Cl
• InChI: InChI=1S/C24H24N8O2.ClH/c1-34-18-10-14(24(33)30-19-4-2-3-7-26-19)5-6-15(18)21-20-22(25)28-12-29-23(20)32(31-21)17-9-13-8-16(17)27-11-13;/h2-7,10,12-13,16-17,27H,8-9,11H2,1H3,(H2,25,28,29)(H,26,30,33);1H/t13-,16+,17+;/m1./s1
• InChIKey: OWHCJXUAAOOXDF-MHBURSAKSA-N
• XLogP: 3.08
• TPSA: 132.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.97
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C(=O)Nc2ccccn2)ccc1-c1nn([C@H]2C[C@@H]3CN[C@H]2C3)c2ncnc(N)c12.Cl.

What is the InChIKey of 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?

The InChIKey is OWHCJXUAAOOXDF-MHBURSAKSA-N. The full InChI is InChI=1S/C24H24N8O2.ClH/c1-34-18-10-14(24(33)30-19-4-2-3-7-26-19)5-6-15(18)21-20-22(25)28-12-29-23(20)32(31-21)17-9-13-8-16(17)27-11-13;/h2-7,10,12-13,16-17,27H,8-9,11H2,1H3,(H2,25,28,29)(H,26,30,33);1H/t13-,16+,17+;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 492.97 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 138629232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).