5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one

C19H18ClN7O3 — CID 139486468

About 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one

5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 139486468) has the molecular formula C19H18ClN7O3 and a molecular weight of 427.85 g/mol. Its IUPAC name is 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 139486468
• Molecular Formula: C19H18ClN7O3
• Molecular Weight: 427.85 g/mol
• Exact Mass: 427.12
• IUPAC Name: 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
• SMILES: Cn1ncc2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
• InChI: InChI=1S/C19H18ClN7O3/c1-26-16-13(7-22-26)23-19(21)27(18(16)28)8-15-24-17(25-30-15)11-6-14(29-9-11)10-2-4-12(20)5-3-10/h2-5,7,11,14H,6,8-9H2,1H3,(H2,21,23)/t11-,14+/m0/s1
• InChIKey: XIJYTOIFEYRXLS-SMDDNHRTSA-N
• XLogP: 2.04
• TPSA: 126.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.85
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one (CID 139486468) is 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one is Cn1ncc2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21.

What is the InChIKey of 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is XIJYTOIFEYRXLS-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H18ClN7O3/c1-26-16-13(7-22-26)23-19(21)27(18(16)28)8-15-24-17(25-30-15)11-6-14(29-9-11)10-2-4-12(20)5-3-10/h2-5,7,11,14H,6,8-9H2,1H3,(H2,21,23)/t11-,14+/m0/s1.

What are the key properties of 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?

5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 427.85 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 139486468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).