[(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone

C22H28N10O4 — CID 171744961

About [(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone

[(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone (PubChem CID 171744961) has the molecular formula C22H28N10O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is [(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone
• PubChem CID: 171744961
• Molecular Formula: C22H28N10O4
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.23
• IUPAC Name: [(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone
• SMILES: Nc1nc(N2CCC[C@@H]2C(=O)N2CCN(C(=O)N3CCOCC3)CC2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C22H28N10O4/c23-19-25-20(26-21-24-17(27-32(19)21)16-4-2-12-36-16)31-5-1-3-15(31)18(33)28-6-8-29(9-7-28)22(34)30-10-13-35-14-11-30/h2,4,12,15H,1,3,5-11,13-14H2,(H2,23,24,25,26,27)/t15-/m1/s1
• InChIKey: ZXAQGFBCYXJBHG-OAHLLOKOSA-N
• XLogP: -0.07
• TPSA: 151.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone?

The IUPAC name of [(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone (CID 171744961) is [(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone?

The canonical SMILES for [(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone is Nc1nc(N2CCC[C@@H]2C(=O)N2CCN(C(=O)N3CCOCC3)CC2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of [(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone?

The InChIKey is ZXAQGFBCYXJBHG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28N10O4/c23-19-25-20(26-21-24-17(27-32(19)21)16-4-2-12-36-16)31-5-1-3-15(31)18(33)28-6-8-29(9-7-28)22(34)30-10-13-35-14-11-30/h2,4,12,15H,1,3,5-11,13-14H2,(H2,23,24,25,26,27)/t15-/m1/s1.

What are the key properties of [(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone?

[(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone has a molecular weight of 496.53 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 171744961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).