3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C22H28N6O2 — CID 174213565

About 3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 174213565) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• PubChem CID: 174213565
• Molecular Formula: C22H28N6O2
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.23
• IUPAC Name: 3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• SMILES: COc1cc2c(cc1Nc1ncc3cnn(C4CCCC(O)C4)c3n1)CN(C)CC2
• InChI: InChI=1S/C22H28N6O2/c1-27-7-6-14-9-20(30-2)19(8-15(14)13-27)25-22-23-11-16-12-24-28(21(16)26-22)17-4-3-5-18(29)10-17/h8-9,11-12,17-18,29H,3-7,10,13H2,1-2H3,(H,23,25,26)
• InChIKey: QDEBMXWURPSTEM-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 88.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The IUPAC name of 3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 174213565) is 3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

What is the SMILES notation for 3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The canonical SMILES for 3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is COc1cc2c(cc1Nc1ncc3cnn(C4CCCC(O)C4)c3n1)CN(C)CC2.

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

The InChIKey is QDEBMXWURPSTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-27-7-6-14-9-20(30-2)19(8-15(14)13-27)25-22-23-11-16-12-24-28(21(16)26-22)17-4-3-5-18(29)10-17/h8-9,11-12,17-18,29H,3-7,10,13H2,1-2H3,(H,23,25,26).

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

3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 408.51 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 174213565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).