6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C28H29N9S — CID 174007099

About 6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 174007099) has the molecular formula C28H29N9S and a molecular weight of 523.67 g/mol. Its IUPAC name is 6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 174007099
• Molecular Formula: C28H29N9S
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.23
• IUPAC Name: 6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C/N=C/C(=CN)c1cc(-c2ccc(N3CCN(Cc4cccc(SC)n4)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C28H29N9S/c1-31-15-22(13-29)21-12-25(28-23(14-30)17-33-37(28)18-21)20-6-7-26(32-16-20)36-10-8-35(9-11-36)19-24-4-3-5-27(34-24)38-2/h3-7,12-13,15-18H,8-11,19,29H2,1-2H3/b22-13?,31-15+
• InChIKey: AZDRYRAZQHMTDA-KPULNOTDSA-N
• XLogP: 3.71
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 174007099) is 6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is C/N=C/C(=CN)c1cc(-c2ccc(N3CCN(Cc4cccc(SC)n4)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is AZDRYRAZQHMTDA-KPULNOTDSA-N. The full InChI is InChI=1S/C28H29N9S/c1-31-15-22(13-29)21-12-25(28-23(14-30)17-33-37(28)18-21)20-6-7-26(32-16-20)36-10-8-35(9-11-36)19-24-4-3-5-27(34-24)38-2/h3-7,12-13,15-18H,8-11,19,29H2,1-2H3/b22-13?,31-15+.

What are the key properties of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 523.67 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-[4-[(6-methylsulfanyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 174007099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).