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

C20H24ClN7O2 — CID 135873867

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

6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873867) has the molecular formula C20H24ClN7O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)azetidin-1-yl]propyl]-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]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 135873867
• Molecular Formula: C20H24ClN7O2
• Molecular Weight: 429.91 g/mol
• Exact Mass: 429.17
• IUPAC Name: 6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ncc(Cl)cn2)C1
• InChI: InChI=1S/C20H24ClN7O2/c1-2-16(27-10-12(11-27)17-22-7-13(21)8-23-17)18-25-19-15(20(29)26-18)9-24-28(19)14-3-5-30-6-4-14/h7-9,12,14,16H,2-6,10-11H2,1H3,(H,25,26,29)/t16-/m1/s1
• InChIKey: BAOGADIPJRLJQE-MRXNPFEDSA-N
• XLogP: 2.46
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.91
LogP ≤ 5	2.46
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]propyl]-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]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873867) is 6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)azetidin-1-yl]propyl]-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]propyl]-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]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC[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]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is BAOGADIPJRLJQE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24ClN7O2/c1-2-16(27-10-12(11-27)17-22-7-13(21)8-23-17)18-25-19-15(20(29)26-18)9-24-28(19)14-3-5-30-6-4-14/h7-9,12,14,16H,2-6,10-11H2,1H3,(H,25,26,29)/t16-/m1/s1.

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

6-[(1R)-1-[3-(5-chloropyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 429.91 g/mol, XLogP of 2.46, 5 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]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).