5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C20H21N7O2 — CID 170070430

About 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 170070430) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• PubChem CID: 170070430
• Molecular Formula: C20H21N7O2
• Molecular Weight: 391.44 g/mol
• Exact Mass: 391.18
• IUPAC Name: 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• SMILES: COc1cc(C)cc(OC2CC(N)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
• InChI: InChI=1S/C20H21N7O2/c1-11-3-16(28-2)20(17(4-11)29-14-5-12(22)6-14)15-7-18(27-26-15)25-19-10-23-13(8-21)9-24-19/h3-4,7,9-10,12,14H,5-6,22H2,1-2H3,(H2,24,25,26,27)
• InChIKey: WMJOXNJSRDXGKY-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 134.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.44
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 170070430) is 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The canonical SMILES for 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(C)cc(OC2CC(N)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.

What is the InChIKey of 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The InChIKey is WMJOXNJSRDXGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-11-3-16(28-2)20(17(4-11)29-14-5-12(22)6-14)15-7-18(27-26-15)25-19-10-23-13(8-21)9-24-19/h3-4,7,9-10,12,14H,5-6,22H2,1-2H3,(H2,24,25,26,27).

What are the key properties of 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 391.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 170070430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).