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

C19H22ClN7O2 — CID 135873844

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

6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873844) has the molecular formula C19H22ClN7O2 and a molecular weight of 415.89 g/mol. Its IUPAC name is 6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 135873844
• Molecular Formula: C19H22ClN7O2
• Molecular Weight: 415.89 g/mol
• Exact Mass: 415.15
• IUPAC Name: 6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ncc(Cl)cn2)C1
• InChI: InChI=1S/C19H22ClN7O2/c1-11(26-9-12(10-26)17-21-6-13(20)7-22-17)16-24-18-15(19(28)25-16)8-23-27(18)14-2-4-29-5-3-14/h6-8,11-12,14H,2-5,9-10H2,1H3,(H,24,25,28)/t11-/m1/s1
• InChIKey: CFRCSPOWERHXIS-LLVKDONJSA-N
• XLogP: 2.07
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.89
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873844) is 6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)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-(5-chloropyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ncc(Cl)cn2)C1.

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

The InChIKey is CFRCSPOWERHXIS-LLVKDONJSA-N. The full InChI is InChI=1S/C19H22ClN7O2/c1-11(26-9-12(10-26)17-21-6-13(20)7-22-17)16-24-18-15(19(28)25-16)8-23-27(18)14-2-4-29-5-3-14/h6-8,11-12,14H,2-5,9-10H2,1H3,(H,24,25,28)/t11-/m1/s1.

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

6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 415.89 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).