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

C25H34ClN7O2 — CID 174213558

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

1-[2-[[6-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 174213558) has the molecular formula C25H34ClN7O2 and a molecular weight of 500.05 g/mol. Its IUPAC name is 1-[2-[[6-[(6-methoxy-2-propan-2-yl-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-[2-[[6-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride
• PubChem CID: 174213558
• Molecular Formula: C25H34ClN7O2
• Molecular Weight: 500.05 g/mol
• Exact Mass: 499.25
• IUPAC Name: 1-[2-[[6-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride
• SMILES: COc1cc2c(cc1Nc1ncc3cnn(CC4CCCN4C(C)=O)c3n1)CN(C(C)C)CC2.Cl
• InChI: InChI=1S/C25H33N7O2.ClH/c1-16(2)30-9-7-18-11-23(34-4)22(10-19(18)14-30)28-25-26-12-20-13-27-32(24(20)29-25)15-21-6-5-8-31(21)17(3)33;/h10-13,16,21H,5-9,14-15H2,1-4H3,(H,26,28,29);1H
• InChIKey: HQFQAFMEQZEIFE-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.05
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[(6-methoxy-2-propan-2-yl-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-[2-[[6-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride (CID 174213558) is 1-[2-[[6-[(6-methoxy-2-propan-2-yl-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-[2-[[6-[(6-methoxy-2-propan-2-yl-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-[2-[[6-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride is COc1cc2c(cc1Nc1ncc3cnn(CC4CCCN4C(C)=O)c3n1)CN(C(C)C)CC2.Cl.

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

The InChIKey is HQFQAFMEQZEIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2.ClH/c1-16(2)30-9-7-18-11-23(34-4)22(10-19(18)14-30)28-25-26-12-20-13-27-32(24(20)29-25)15-21-6-5-8-31(21)17(3)33;/h10-13,16,21H,5-9,14-15H2,1-4H3,(H,26,28,29);1H.

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

1-[2-[[6-[(6-methoxy-2-propan-2-yl-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 500.05 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[6-[(6-methoxy-2-propan-2-yl-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 174213558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).