6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

C21H22Cl2N8O — CID 146307607

About 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 146307607) has the molecular formula C21H22Cl2N8O and a molecular weight of 473.37 g/mol. Its IUPAC name is 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 146307607
• Molecular Formula: C21H22Cl2N8O
• Molecular Weight: 473.37 g/mol
• Exact Mass: 472.13
• IUPAC Name: 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
• SMILES: CCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@H](N)C6)n(C)c(=O)c34)c(Cl)c2c1Cl
• InChI: InChI=1S/C21H22Cl2N8O/c1-3-30-18(23)14-12(28-30)6-5-10(16(14)22)17-15-19(27-26-17)25-21(29(2)20(15)32)31-9-4-7-13(31)11(24)8-9/h5-6,9,11,13H,3-4,7-8,24H2,1-2H3,(H,26,27)/t9-,11+,13+/m0/s1
• InChIKey: XMWPSFRZMRKETL-UFGOTCBOSA-N
• XLogP: 3.07
• TPSA: 110.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.37
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 146307607) is 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is CCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@H](N)C6)n(C)c(=O)c34)c(Cl)c2c1Cl.

What is the InChIKey of 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is XMWPSFRZMRKETL-UFGOTCBOSA-N. The full InChI is InChI=1S/C21H22Cl2N8O/c1-3-30-18(23)14-12(28-30)6-5-10(16(14)22)17-15-19(27-26-17)25-21(29(2)20(15)32)31-9-4-7-13(31)11(24)8-9/h5-6,9,11,13H,3-4,7-8,24H2,1-2H3,(H,26,27)/t9-,11+,13+/m0/s1.

What are the key properties of 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?

6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 473.37 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 146307607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).