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

C21H22Cl2N8O — CID 175618898

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

3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-6-[(2R)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 175618898) has the molecular formula C21H22Cl2N8O and a molecular weight of 473.37 g/mol. Its IUPAC name is 3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-6-[(2R)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-6-[(2R)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 175618898
• Molecular Formula: C21H22Cl2N8O
• Molecular Weight: 473.37 g/mol
• Exact Mass: 472.13
• IUPAC Name: 3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-6-[(2R)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
• SMILES: CN[C@@H]1CC2CCC1N2c1nc2n[nH]c(-c3ccc4nn(C)c(Cl)c4c3Cl)c2c(=O)n1C
• InChI: InChI=1S/C21H22Cl2N8O/c1-24-12-8-9-4-7-13(12)31(9)21-25-19-15(20(32)29(21)2)17(26-27-19)10-5-6-11-14(16(10)22)18(23)30(3)28-11/h5-6,9,12-13,24H,4,7-8H2,1-3H3,(H,26,27)/t9?,12-,13?/m1/s1
• InChIKey: SRYFZSFYSUILKV-BKDHPRRPSA-N
• XLogP: 2.85
• TPSA: 96.66 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	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-6-[(2R)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 175618898) is 3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-6-[(2R)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-6-[(2R)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one is CN[C@@H]1CC2CCC1N2c1nc2n[nH]c(-c3ccc4nn(C)c(Cl)c4c3Cl)c2c(=O)n1C.

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

The InChIKey is SRYFZSFYSUILKV-BKDHPRRPSA-N. The full InChI is InChI=1S/C21H22Cl2N8O/c1-24-12-8-9-4-7-13(12)31(9)21-25-19-15(20(32)29(21)2)17(26-27-19)10-5-6-11-14(16(10)22)18(23)30(3)28-11/h5-6,9,12-13,24H,4,7-8H2,1-3H3,(H,26,27)/t9?,12-,13?/m1/s1.

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

3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-6-[(2R)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 473.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-6-[(2R)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175618898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).