5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C23H25F2N9O — CID 11202471

About 5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 11202471) has the molecular formula C23H25F2N9O and a molecular weight of 481.51 g/mol. Its IUPAC name is 5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

• Compound Name: 5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
• PubChem CID: 11202471
• Molecular Formula: C23H25F2N9O
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.22
• IUPAC Name: 5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
• SMILES: Nc1nc(NC[C@@H]2CC[C@@H]3CN(c4cc(F)cc(F)c4)CCN3C2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C23H25F2N9O/c24-15-8-16(25)10-18(9-15)33-6-5-32-12-14(3-4-17(32)13-33)11-27-22-29-21(26)34-23(30-22)28-20(31-34)19-2-1-7-35-19/h1-2,7-10,14,17H,3-6,11-13H2,(H3,26,27,28,29,30,31)/t14-,17+/m0/s1
• InChIKey: UHIOPNXEQKHQDI-WMLDXEAASA-N
• XLogP: 2.65
• TPSA: 113.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The IUPAC name of 5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 11202471) is 5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

What is the SMILES notation for 5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The canonical SMILES for 5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is Nc1nc(NC[C@@H]2CC[C@@H]3CN(c4cc(F)cc(F)c4)CCN3C2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The InChIKey is UHIOPNXEQKHQDI-WMLDXEAASA-N. The full InChI is InChI=1S/C23H25F2N9O/c24-15-8-16(25)10-18(9-15)33-6-5-32-12-14(3-4-17(32)13-33)11-27-22-29-21(26)34-23(30-22)28-20(31-34)19-2-1-7-35-19/h1-2,7-10,14,17H,3-6,11-13H2,(H3,26,27,28,29,30,31)/t14-,17+/m0/s1.

What are the key properties of 5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 481.51 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[[(7S,9aR)-2-(3,5-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 11202471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).