4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide

C22H24N12O3 — CID 171744916

About 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide

4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide (PubChem CID 171744916) has the molecular formula C22H24N12O3 and a molecular weight of 504.52 g/mol. Its IUPAC name is 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide
• PubChem CID: 171744916
• Molecular Formula: C22H24N12O3
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.21
• IUPAC Name: 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide
• SMILES: Nc1nc(N2CCC[C@H]2C(=O)N2CCN(C(=O)Nc3cnccn3)CC2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C22H24N12O3/c23-19-28-20(29-21-27-17(30-34(19)21)15-4-2-12-37-15)33-7-1-3-14(33)18(35)31-8-10-32(11-9-31)22(36)26-16-13-24-5-6-25-16/h2,4-6,12-14H,1,3,7-11H2,(H,25,26,36)(H2,23,27,28,29,30)/t14-/m0/s1
• InChIKey: PCIIAAUNJNWQRD-AWEZNQCLSA-N
• XLogP: 0.50
• TPSA: 176.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide?

The IUPAC name of 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide (CID 171744916) is 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide?

The canonical SMILES for 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide is Nc1nc(N2CCC[C@H]2C(=O)N2CCN(C(=O)Nc3cnccn3)CC2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide?

The InChIKey is PCIIAAUNJNWQRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N12O3/c23-19-28-20(29-21-27-17(30-34(19)21)15-4-2-12-37-15)33-7-1-3-14(33)18(35)31-8-10-32(11-9-31)22(36)26-16-13-24-5-6-25-16/h2,4-6,12-14H,1,3,7-11H2,(H,25,26,36)(H2,23,27,28,29,30)/t14-/m0/s1.

What are the key properties of 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide?

4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide has a molecular weight of 504.52 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 171744916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).