4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile

C25H27Cl2N9S — CID 58170091

About 4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile

4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile (PubChem CID 58170091) has the molecular formula C25H27Cl2N9S and a molecular weight of 556.53 g/mol. Its IUPAC name is 4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile
• PubChem CID: 58170091
• Molecular Formula: C25H27Cl2N9S
• Molecular Weight: 556.53 g/mol
• Exact Mass: 555.15
• IUPAC Name: 4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile
• SMILES: CN1CCN(Cc2cc3c(NCCCc4nc(N)c(C#N)s4)nc(-c4ccc(Cl)cc4Cl)cn3n2)CC1
• InChI: InChI=1S/C25H27Cl2N9S/c1-34-7-9-35(10-8-34)14-17-12-21-25(30-6-2-3-23-32-24(29)22(13-28)37-23)31-20(15-36(21)33-17)18-5-4-16(26)11-19(18)27/h4-5,11-12,15H,2-3,6-10,14,29H2,1H3,(H,30,31)
• InChIKey: SDJQASPPKWXOFC-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 111.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile (CID 58170091) is 4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile is CN1CCN(Cc2cc3c(NCCCc4nc(N)c(C#N)s4)nc(-c4ccc(Cl)cc4Cl)cn3n2)CC1.

What is the InChIKey of 4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile?

The InChIKey is SDJQASPPKWXOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N9S/c1-34-7-9-35(10-8-34)14-17-12-21-25(30-6-2-3-23-32-24(29)22(13-28)37-23)31-20(15-36(21)33-17)18-5-4-16(26)11-19(18)27/h4-5,11-12,15H,2-3,6-10,14,29H2,1H3,(H,30,31).

What are the key properties of 4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile?

4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 556.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58170091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).