5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline

C26H25FN6O — CID 92994271

About 5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline

5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 92994271) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

• Compound Name: 5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline
• PubChem CID: 92994271
• Molecular Formula: C26H25FN6O
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.21
• IUPAC Name: 5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline
• SMILES: Cc1ccc(F)c(CN2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n34)C[C@@H]2C)c1
• InChI: InChI=1S/C26H25FN6O/c1-17-9-10-21(27)19(14-17)16-31-11-12-32(15-18(31)2)26-28-22-7-4-3-6-20(22)24-29-30-25(33(24)26)23-8-5-13-34-23/h3-10,13-14,18H,11-12,15-16H2,1-2H3/t18-/m0/s1
• InChIKey: PAYQMSAQPWMZAM-SFHVURJKSA-N
• XLogP: 4.70
• TPSA: 62.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline?

The IUPAC name of 5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline (CID 92994271) is 5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline.

What is the SMILES notation for 5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline?

The canonical SMILES for 5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline is Cc1ccc(F)c(CN2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n34)C[C@@H]2C)c1.

What is the InChIKey of 5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline?

The InChIKey is PAYQMSAQPWMZAM-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-17-9-10-21(27)19(14-17)16-31-11-12-32(15-18(31)2)26-28-22-7-4-3-6-20(22)24-29-30-25(33(24)26)23-8-5-13-34-23/h3-10,13-14,18H,11-12,15-16H2,1-2H3/t18-/m0/s1.

What are the key properties of 5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline?

5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 456.53 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 92994271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).