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

C25H28FN11OS — CID 118031449

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

4-[4-[5-(3-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 118031449) has the molecular formula C25H28FN11OS and a molecular weight of 549.64 g/mol. Its IUPAC name is 4-[4-[5-(3-fluorophenyl)sulfanylpyrimidin-2-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-[5-(3-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
• PubChem CID: 118031449
• Molecular Formula: C25H28FN11OS
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.22
• IUPAC Name: 4-[4-[5-(3-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
• SMILES: Fc1cccc(Sc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5)n4)CC3)nc2)c1
• InChI: InChI=1S/C25H28FN11OS/c26-18-2-1-3-21(10-18)39-22-13-28-24(29-14-22)35-5-7-36(8-6-35)25-31-17-30-23(34-25)33-19-11-32-37(15-19)16-20-12-27-4-9-38-20/h1-3,10-11,13-15,17,20,27H,4-9,12,16H2,(H,30,31,33,34)/t20-/m0/s1
• InChIKey: BLUHCJXKJBBPQJ-FQEVSTJZSA-N
• XLogP: 2.21
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3-fluorophenyl)sulfanylpyrimidin-2-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-[5-(3-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 118031449) is 4-[4-[5-(3-fluorophenyl)sulfanylpyrimidin-2-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-[5-(3-fluorophenyl)sulfanylpyrimidin-2-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-[5-(3-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is Fc1cccc(Sc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5)n4)CC3)nc2)c1.

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

The InChIKey is BLUHCJXKJBBPQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28FN11OS/c26-18-2-1-3-21(10-18)39-22-13-28-24(29-14-22)35-5-7-36(8-6-35)25-31-17-30-23(34-25)33-19-11-32-37(15-19)16-20-12-27-4-9-38-20/h1-3,10-11,13-15,17,20,27H,4-9,12,16H2,(H,30,31,33,34)/t20-/m0/s1.

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

4-[4-[5-(3-fluorophenyl)sulfanylpyrimidin-2-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 549.64 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(3-fluorophenyl)sulfanylpyrimidin-2-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 118031449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).