1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride

C25H34ClN7O3 — CID 165171930

About 1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride

1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 165171930) has the molecular formula C25H34ClN7O3 and a molecular weight of 516.05 g/mol. Its IUPAC name is 1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride
• PubChem CID: 165171930
• Molecular Formula: C25H34ClN7O3
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.24
• IUPAC Name: 1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride
• SMILES: COCCN1CCc2cc(OC)c(Nc3ncc4cnn(C[C@@H]5CCCN5C(C)=O)c4n3)cc2C1.Cl
• InChI: InChI=1S/C25H33N7O3.ClH/c1-17(33)31-7-4-5-21(31)16-32-24-20(14-27-32)13-26-25(29-24)28-22-11-19-15-30(9-10-34-2)8-6-18(19)12-23(22)35-3;/h11-14,21H,4-10,15-16H2,1-3H3,(H,26,28,29);1H/t21-;/m0./s1
• InChIKey: OYNNCZPTRUPNQU-BOXHHOBZSA-N
• XLogP: 3.02
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride?

The IUPAC name of 1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride (CID 165171930) is 1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride.

What is the SMILES notation for 1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride?

The canonical SMILES for 1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride is COCCN1CCc2cc(OC)c(Nc3ncc4cnn(C[C@@H]5CCCN5C(C)=O)c4n3)cc2C1.Cl.

What is the InChIKey of 1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride?

The InChIKey is OYNNCZPTRUPNQU-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H33N7O3.ClH/c1-17(33)31-7-4-5-21(31)16-32-24-20(14-27-32)13-26-25(29-24)28-22-11-19-15-30(9-10-34-2)8-6-18(19)12-23(22)35-3;/h11-14,21H,4-10,15-16H2,1-3H3,(H,26,28,29);1H/t21-;/m0./s1.

What are the key properties of 1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride?

1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 516.05 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 165171930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).