2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C39H44N10OS3 — CID 123629467

About 2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 123629467) has the molecular formula C39H44N10OS3 and a molecular weight of 765.05 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

• Compound Name: 2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
• PubChem CID: 123629467
• Molecular Formula: C39H44N10OS3
• Molecular Weight: 765.05 g/mol
• Exact Mass: 764.29
• IUPAC Name: 2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
• SMILES: CSc1nc(NCc2ccccc2OC(C)CCC(C)c2cnn3c(NCc4ccccc4-c4cccs4)nc(SC)nc23)n2ncc(C(C)C)c2n1
• InChI: InChI=1S/C39H44N10OS3/c1-24(2)30-22-42-48-34(30)44-38(51-5)47-37(48)41-21-28-13-8-10-15-32(28)50-26(4)18-17-25(3)31-23-43-49-35(31)45-39(52-6)46-36(49)40-20-27-12-7-9-14-29(27)33-16-11-19-53-33/h7-16,19,22-26H,17-18,20-21H2,1-6H3,(H,40,45,46)(H,41,44,47)
• InChIKey: KUKNDVRTGYLSHE-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 119.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.05
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

The IUPAC name of 2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 123629467) is 2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

What is the SMILES notation for 2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

The canonical SMILES for 2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CSc1nc(NCc2ccccc2OC(C)CCC(C)c2cnn3c(NCc4ccccc4-c4cccs4)nc(SC)nc23)n2ncc(C(C)C)c2n1.

What is the InChIKey of 2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

The InChIKey is KUKNDVRTGYLSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N10OS3/c1-24(2)30-22-42-48-34(30)44-38(51-5)47-37(48)41-21-28-13-8-10-15-32(28)50-26(4)18-17-25(3)31-23-43-49-35(31)45-39(52-6)46-36(49)40-20-27-12-7-9-14-29(27)33-16-11-19-53-33/h7-16,19,22-26H,17-18,20-21H2,1-6H3,(H,40,45,46)(H,41,44,47).

What are the key properties of 2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 765.05 g/mol, XLogP of 9.43, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 123629467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).