6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile

C22H29N7O — CID 164921352

About 6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile

6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 164921352) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 164921352
• Molecular Formula: C22H29N7O
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.24
• IUPAC Name: 6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COc1cc(C(=C/N)/C(C)=N/C2CN(C3CNC(C)(C)C3)C2)cn2ncc(C#N)c12
• InChI: InChI=1S/C22H29N7O/c1-14(27-17-12-28(13-17)18-6-22(2,3)25-10-18)19(8-24)15-5-20(30-4)21-16(7-23)9-26-29(21)11-15/h5,8-9,11,17-18,25H,6,10,12-13,24H2,1-4H3/b19-8+,27-14+
• InChIKey: ABKSYGDTDQBNQL-PKIAJCQYSA-N
• XLogP: 1.80
• TPSA: 103.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 164921352) is 6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile is COc1cc(C(=C/N)/C(C)=N/C2CN(C3CNC(C)(C)C3)C2)cn2ncc(C#N)c12.

What is the InChIKey of 6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is ABKSYGDTDQBNQL-PKIAJCQYSA-N. The full InChI is InChI=1S/C22H29N7O/c1-14(27-17-12-28(13-17)18-6-22(2,3)25-10-18)19(8-24)15-5-20(30-4)21-16(7-23)9-26-29(21)11-15/h5,8-9,11,17-18,25H,6,10,12-13,24H2,1-4H3/b19-8+,27-14+.

What are the key properties of 6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 407.52 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-1-amino-3-[1-(5,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]iminobut-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 164921352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).