3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile

C29H32N8O2 — CID 167017796

About 3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile

3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile (PubChem CID 167017796) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile
• PubChem CID: 167017796
• Molecular Formula: C29H32N8O2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.26
• IUPAC Name: 3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1cccc(OC2CC(C#N)C2)n1
• InChI: InChI=1S/C29H32N8O2/c1-17(2)36-27(38)22-16-31-28(33-20-8-9-23-19(14-20)10-11-32-29(23,3)4)35-26(22)37(36)24-6-5-7-25(34-24)39-21-12-18(13-21)15-30/h5-9,14,16-18,21,32H,10-13H2,1-4H3,(H,31,33,35)
• InChIKey: YQHJKJRHPJEUAK-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 122.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile (CID 167017796) is 3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1cccc(OC2CC(C#N)C2)n1.

What is the InChIKey of 3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile?

The InChIKey is YQHJKJRHPJEUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-17(2)36-27(38)22-16-31-28(33-20-8-9-23-19(14-20)10-11-32-29(23,3)4)35-26(22)37(36)24-6-5-7-25(34-24)39-21-12-18(13-21)15-30/h5-9,14,16-18,21,32H,10-13H2,1-4H3,(H,31,33,35).

What are the key properties of 3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile?

3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile has a molecular weight of 524.63 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile is sourced from PubChem (CID 167017796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).