6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H26N6O2 — CID 135873842

About 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873842) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 135873842
• Molecular Formula: C21H26N6O2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.21
• IUPAC Name: 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cc1cccc(C2CN([C@H](C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)n1
• InChI: InChI=1S/C21H26N6O2/c1-13-4-3-5-18(23-13)15-11-26(12-15)14(2)19-24-20-17(21(28)25-19)10-22-27(20)16-6-8-29-9-7-16/h3-5,10,14-16H,6-9,11-12H2,1-2H3,(H,24,25,28)/t14-/m1/s1
• InChIKey: ZMJGKMRHKFVVGS-CQSZACIVSA-N
• XLogP: 2.33
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873842) is 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1cccc(C2CN([C@H](C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)n1.

What is the InChIKey of 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is ZMJGKMRHKFVVGS-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-13-4-3-5-18(23-13)15-11-26(12-15)14(2)19-24-20-17(21(28)25-19)10-22-27(20)16-6-8-29-9-7-16/h3-5,10,14-16H,6-9,11-12H2,1-2H3,(H,24,25,28)/t14-/m1/s1.

What are the key properties of 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 394.48 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).