6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

C21H22ClFN8O — CID 146307713

About 6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 146307713) has the molecular formula C21H22ClFN8O and a molecular weight of 456.91 g/mol. Its IUPAC name is 6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 146307713
• Molecular Formula: C21H22ClFN8O
• Molecular Weight: 456.91 g/mol
• Exact Mass: 456.16
• IUPAC Name: 6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
• SMILES: Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5[C@@H]6CC[C@H]5[C@H](F)[C@@H](N)C6)n(C)c(=O)c34)ccc2n1
• InChI: InChI=1S/C21H22ClFN8O/c1-29-8-11-13(28-29)5-4-10(16(11)22)18-15-19(27-26-18)25-21(30(2)20(15)32)31-9-3-6-14(31)17(23)12(24)7-9/h4-5,8-9,12,14,17H,3,6-7,24H2,1-2H3,(H,26,27)/t9-,12+,14+,17-/m1/s1
• InChIKey: VMAARWHQFPMRCY-RUSVVMHISA-N
• XLogP: 2.27
• TPSA: 110.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.91
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 146307713) is 6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5[C@@H]6CC[C@H]5[C@H](F)[C@@H](N)C6)n(C)c(=O)c34)ccc2n1.

What is the InChIKey of 6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is VMAARWHQFPMRCY-RUSVVMHISA-N. The full InChI is InChI=1S/C21H22ClFN8O/c1-29-8-11-13(28-29)5-4-10(16(11)22)18-15-19(27-26-18)25-21(30(2)20(15)32)31-9-3-6-14(31)17(23)12(24)7-9/h4-5,8-9,12,14,17H,3,6-7,24H2,1-2H3,(H,26,27)/t9-,12+,14+,17-/m1/s1.

What are the key properties of 6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?

6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 456.91 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 146307713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).