(2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone

C25H20F2N6O2 — CID 46164497

About (2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone

(2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 46164497) has the molecular formula C25H20F2N6O2 and a molecular weight of 474.47 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
• PubChem CID: 46164497
• Molecular Formula: C25H20F2N6O2
• Molecular Weight: 474.47 g/mol
• Exact Mass: 474.16
• IUPAC Name: (2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
• SMILES: CC1CN(c2nc3ccccc3c3nnc(-c4ccco4)n23)CCN1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C25H20F2N6O2/c1-15-14-31(11-12-32(15)24(34)21-17(26)7-4-8-18(21)27)25-28-19-9-3-2-6-16(19)22-29-30-23(33(22)25)20-10-5-13-35-20/h2-10,13,15H,11-12,14H2,1H3
• InChIKey: CCRUJECUBCDTKH-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 79.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone?

The IUPAC name of (2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone (CID 46164497) is (2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone.

What is the SMILES notation for (2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone?

The canonical SMILES for (2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone is CC1CN(c2nc3ccccc3c3nnc(-c4ccco4)n23)CCN1C(=O)c1c(F)cccc1F.

What is the InChIKey of (2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone?

The InChIKey is CCRUJECUBCDTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O2/c1-15-14-31(11-12-32(15)24(34)21-17(26)7-4-8-18(21)27)25-28-19-9-3-2-6-16(19)22-29-30-23(33(22)25)20-10-5-13-35-20/h2-10,13,15H,11-12,14H2,1H3.

What are the key properties of (2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone?

(2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 474.47 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 46164497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).