1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C26H32N8O — CID 138536634

About 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536634) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138536634
• Molecular Formula: C26H32N8O
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.27
• IUPAC Name: 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CCN(CC)Cc1cc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2CC)ccn1
• InChI: InChI=1S/C26H32N8O/c1-4-32(5-2)17-21-14-22(10-12-28-21)34-24-23(25(35)33(34)6-3)16-29-26(31-24)30-20-8-7-18-9-11-27-15-19(18)13-20/h7-8,10,12-14,16,27H,4-6,9,11,15,17H2,1-3H3,(H,29,30,31)
• InChIKey: CLXQANUKDJLDAV-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 92.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138536634) is 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CCN(CC)Cc1cc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2CC)ccn1.

What is the InChIKey of 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is CLXQANUKDJLDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-4-32(5-2)17-21-14-22(10-12-28-21)34-24-23(25(35)33(34)6-3)16-29-26(31-24)30-20-8-7-18-9-11-27-15-19(18)13-20/h7-8,10,12-14,16,27H,4-6,9,11,15,17H2,1-3H3,(H,29,30,31).

What are the key properties of 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 472.60 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).