N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine

C20H21FN8O — CID 166884926

About N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine

N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine (PubChem CID 166884926) has the molecular formula C20H21FN8O and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine.

Molecular Properties

• Compound Name: N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine
• PubChem CID: 166884926
• Molecular Formula: C20H21FN8O
• Molecular Weight: 408.44 g/mol
• Exact Mass: 408.18
• IUPAC Name: N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine
• SMILES: CCc1cc(NCNc2ccc(-c3nn(C4CC4)c4ncnc(N)c34)cc2F)on1
• InChI: InChI=1S/C20H21FN8O/c1-2-12-8-16(30-28-12)24-9-23-15-6-3-11(7-14(15)21)18-17-19(22)25-10-26-20(17)29(27-18)13-4-5-13/h3,6-8,10,13,23-24H,2,4-5,9H2,1H3,(H2,22,25,26)
• InChIKey: ZNQDBYNKLVOWDG-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 119.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.44
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine?

The IUPAC name of N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine (CID 166884926) is N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine.

What is the SMILES notation for N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine?

The canonical SMILES for N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine is CCc1cc(NCNc2ccc(-c3nn(C4CC4)c4ncnc(N)c34)cc2F)on1.

What is the InChIKey of N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine?

The InChIKey is ZNQDBYNKLVOWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O/c1-2-12-8-16(30-28-12)24-9-23-15-6-3-11(7-14(15)21)18-17-19(22)25-10-26-20(17)29(27-18)13-4-5-13/h3,6-8,10,13,23-24H,2,4-5,9H2,1H3,(H2,22,25,26).

What are the key properties of N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine?

N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine has a molecular weight of 408.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine is sourced from PubChem (CID 166884926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).