5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C27H33N11O — CID 69278960

About 5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 69278960) has the molecular formula C27H33N11O and a molecular weight of 527.64 g/mol. Its IUPAC name is 5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

• Compound Name: 5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• PubChem CID: 69278960
• Molecular Formula: C27H33N11O
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.29
• IUPAC Name: 5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• SMILES: Nc1nc(N2CCN3CC(CN(Cc4ccc[nH]4)Cc4ccc[nH]4)CCC3C2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C27H33N11O/c28-25-32-26(33-27-31-24(34-38(25)27)23-6-3-13-39-23)37-12-11-36-15-19(7-8-22(36)18-37)14-35(16-20-4-1-9-29-20)17-21-5-2-10-30-21/h1-6,9-10,13,19,22,29-30H,7-8,11-12,14-18H2,(H2,28,31,32,33,34)
• InChIKey: MWKWYHYOQSAJTF-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 136.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The IUPAC name of 5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 69278960) is 5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

What is the SMILES notation for 5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The canonical SMILES for 5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(N2CCN3CC(CN(Cc4ccc[nH]4)Cc4ccc[nH]4)CCC3C2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The InChIKey is MWKWYHYOQSAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N11O/c28-25-32-26(33-27-31-24(34-38(25)27)23-6-3-13-39-23)37-12-11-36-15-19(7-8-22(36)18-37)14-35(16-20-4-1-9-29-20)17-21-5-2-10-30-21/h1-6,9-10,13,19,22,29-30H,7-8,11-12,14-18H2,(H2,28,31,32,33,34).

What are the key properties of 5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 527.64 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[[bis(1H-pyrrol-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 69278960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).