4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol

C30H38N8O — CID 166545677

About 4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol

4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol (PubChem CID 166545677) has the molecular formula C30H38N8O and a molecular weight of 526.69 g/mol. Its IUPAC name is 4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol
• PubChem CID: 166545677
• Molecular Formula: C30H38N8O
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.32
• IUPAC Name: 4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol
• SMILES: Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CCC3(O)CCNCC3)CC4)ncc12
• InChI: InChI=1S/C30H38N8O/c1-20-5-4-6-21(2)26(20)34-27-25-18-32-29(35-28(25)37(3)36-27)33-24-8-7-22-9-15-38(19-23(22)17-24)16-12-30(39)10-13-31-14-11-30/h4-8,17-18,31,39H,9-16,19H2,1-3H3,(H,34,36)(H,32,33,35)
• InChIKey: JJUQAHYDXCRGSH-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 103.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol?

The IUPAC name of 4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol (CID 166545677) is 4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol.

What is the SMILES notation for 4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol?

The canonical SMILES for 4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CCC3(O)CCNCC3)CC4)ncc12.

What is the InChIKey of 4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol?

The InChIKey is JJUQAHYDXCRGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O/c1-20-5-4-6-21(2)26(20)34-27-25-18-32-29(35-28(25)37(3)36-27)33-24-8-7-22-9-15-38(19-23(22)17-24)16-12-30(39)10-13-31-14-11-30/h4-8,17-18,31,39H,9-16,19H2,1-3H3,(H,34,36)(H,32,33,35).

What are the key properties of 4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol?

4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol has a molecular weight of 526.69 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol is sourced from PubChem (CID 166545677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).