1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone

C27H25ClFN7O — CID 160886652

About 1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone

1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone (PubChem CID 160886652) has the molecular formula C27H25ClFN7O and a molecular weight of 518.00 g/mol. Its IUPAC name is 1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone
• PubChem CID: 160886652
• Molecular Formula: C27H25ClFN7O
• Molecular Weight: 518.00 g/mol
• Exact Mass: 517.18
• IUPAC Name: 1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone
• SMILES: CN1CCN(c2nc(Nc3cc(C(=O)Cc4ccccc4)ccn3)nc(-c3ccc(F)c(Cl)c3)n2)CC1
• InChI: InChI=1S/C27H25ClFN7O/c1-35-11-13-36(14-12-35)27-33-25(20-7-8-22(29)21(28)16-20)32-26(34-27)31-24-17-19(9-10-30-24)23(37)15-18-5-3-2-4-6-18/h2-10,16-17H,11-15H2,1H3,(H,30,31,32,33,34)
• InChIKey: TYUSCEXZFGLCMZ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 87.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone?

The IUPAC name of 1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone (CID 160886652) is 1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone.

What is the SMILES notation for 1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone?

The canonical SMILES for 1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone is CN1CCN(c2nc(Nc3cc(C(=O)Cc4ccccc4)ccn3)nc(-c3ccc(F)c(Cl)c3)n2)CC1.

What is the InChIKey of 1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone?

The InChIKey is TYUSCEXZFGLCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7O/c1-35-11-13-36(14-12-35)27-33-25(20-7-8-22(29)21(28)16-20)32-26(34-27)31-24-17-19(9-10-30-24)23(37)15-18-5-3-2-4-6-18/h2-10,16-17H,11-15H2,1H3,(H,30,31,32,33,34).

What are the key properties of 1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone?

1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone has a molecular weight of 518.00 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone is sourced from PubChem (CID 160886652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).