6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C31H38N8O2 — CID 138537023

About 6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537023) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537023
• Molecular Formula: C31H38N8O2
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.31
• IUPAC Name: 6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(CC(=O)N3CCC3)CC4)nc2n1-c1ccnc(C(C)(C)C)c1
• InChI: InChI=1S/C31H38N8O2/c1-20(2)38-29(41)25-17-33-30(35-28(25)39(38)24-9-11-32-26(16-24)31(3,4)5)34-23-8-7-21-10-14-36(18-22(21)15-23)19-27(40)37-12-6-13-37/h7-9,11,15-17,20H,6,10,12-14,18-19H2,1-5H3,(H,33,34,35)
• InChIKey: VNIVNILVPBWWHX-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 101.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 138537023) is 6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(CC(=O)N3CCC3)CC4)nc2n1-c1ccnc(C(C)(C)C)c1.

What is the InChIKey of 6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is VNIVNILVPBWWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-20(2)38-29(41)25-17-33-30(35-28(25)39(38)24-9-11-32-26(16-24)31(3,4)5)34-23-8-7-21-10-14-36(18-22(21)15-23)19-27(40)37-12-6-13-37/h7-9,11,15-17,20H,6,10,12-14,18-19H2,1-5H3,(H,33,34,35).

What are the key properties of 6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 554.70 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).