3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine

C23H21BrN8O2 — CID 147016208

About 3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine

3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 147016208) has the molecular formula C23H21BrN8O2 and a molecular weight of 521.38 g/mol. Its IUPAC name is 3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 147016208
• Molecular Formula: C23H21BrN8O2
• Molecular Weight: 521.38 g/mol
• Exact Mass: 520.10
• IUPAC Name: 3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: COCc1noc([C@@H]2CC[C@@H](Nc3ncc4c(Br)nn(-c5ccc6ncccc6c5)c4n3)C2)n1
• InChI: InChI=1S/C23H21BrN8O2/c1-33-12-19-28-22(34-31-19)14-4-5-15(9-14)27-23-26-11-17-20(24)30-32(21(17)29-23)16-6-7-18-13(10-16)3-2-8-25-18/h2-3,6-8,10-11,14-15H,4-5,9,12H2,1H3,(H,26,27,29)/t14-,15-/m1/s1
• InChIKey: AUUYRPYIBKKRRI-HUUCEWRRSA-N
• XLogP: 4.40
• TPSA: 116.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.38
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of 3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine (CID 147016208) is 3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for 3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for 3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine is COCc1noc([C@@H]2CC[C@@H](Nc3ncc4c(Br)nn(-c5ccc6ncccc6c5)c4n3)C2)n1.

What is the InChIKey of 3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is AUUYRPYIBKKRRI-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H21BrN8O2/c1-33-12-19-28-22(34-31-19)14-4-5-15(9-14)27-23-26-11-17-20(24)30-32(21(17)29-23)16-6-7-18-13(10-16)3-2-8-25-18/h2-3,6-8,10-11,14-15H,4-5,9,12H2,1H3,(H,26,27,29)/t14-,15-/m1/s1.

What are the key properties of 3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine?

3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 521.38 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(1R,3R)-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 147016208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).