4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine

C24H27FN12OS — CID 118031451

About 4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine

4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 118031451) has the molecular formula C24H27FN12OS and a molecular weight of 550.63 g/mol. Its IUPAC name is 4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
• PubChem CID: 118031451
• Molecular Formula: C24H27FN12OS
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.21
• IUPAC Name: 4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
• SMILES: Fc1ccc(Sc2ncc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5)n4)CC3)nn2)cc1
• InChI: InChI=1S/C24H27FN12OS/c25-17-1-3-20(4-2-17)39-24-27-13-21(33-34-24)35-6-8-36(9-7-35)23-29-16-28-22(32-23)31-18-11-30-37(14-18)15-19-12-26-5-10-38-19/h1-4,11,13-14,16,19,26H,5-10,12,15H2,(H,28,29,31,32)/t19-/m0/s1
• InChIKey: BNJMYZVRFIHCAF-IBGZPJMESA-N
• XLogP: 1.60
• TPSA: 134.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?

The IUPAC name of 4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 118031451) is 4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is Fc1ccc(Sc2ncc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5)n4)CC3)nn2)cc1.

What is the InChIKey of 4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?

The InChIKey is BNJMYZVRFIHCAF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27FN12OS/c25-17-1-3-20(4-2-17)39-24-27-13-21(33-34-24)35-6-8-36(9-7-35)23-29-16-28-22(32-23)31-18-11-30-37(14-18)15-19-12-26-5-10-38-19/h1-4,11,13-14,16,19,26H,5-10,12,15H2,(H,28,29,31,32)/t19-/m0/s1.

What are the key properties of 4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?

4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 550.63 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(4-fluorophenyl)sulfanyl-1,2,4-triazin-6-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118031451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).