5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

C24H25F2N9O3 — CID 56944733

About 5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56944733) has the molecular formula C24H25F2N9O3 and a molecular weight of 525.52 g/mol. Its IUPAC name is 5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

• Compound Name: 5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
• PubChem CID: 56944733
• Molecular Formula: C24H25F2N9O3
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.20
• IUPAC Name: 5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
• SMILES: Cn1c(=O)n(CCN2CCN(c3ccc(OC(F)F)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
• InChI: InChI=1S/C24H25F2N9O3/c1-31-18-20(29-23(27)35-21(18)28-19(30-35)17-3-2-14-37-17)34(24(31)36)13-10-32-8-11-33(12-9-32)15-4-6-16(7-5-15)38-22(25)26/h2-7,14,22H,8-13H2,1H3,(H2,27,29)
• InChIKey: XWQJVBZFHWJDGX-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 124.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?

The IUPAC name of 5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56944733) is 5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

What is the SMILES notation for 5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?

The canonical SMILES for 5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3ccc(OC(F)F)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.

What is the InChIKey of 5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?

The InChIKey is XWQJVBZFHWJDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N9O3/c1-31-18-20(29-23(27)35-21(18)28-19(30-35)17-3-2-14-37-17)34(24(31)36)13-10-32-8-11-33(12-9-32)15-4-6-16(7-5-15)38-22(25)26/h2-7,14,22H,8-13H2,1H3,(H2,27,29).

What are the key properties of 5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?

5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 525.52 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56944733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).