4-[4-[5-(4-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 118031459

IUPAC4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESFc1ccc(Sc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5)n4)CC3)nc2)cc1
InChIInChI=1S/C25H28FN11OS/c26-18-1-3-21(4-2-18)39-22-13-28-24(29-14-22)35-6-8-36(9-7-35)25-31-17-30-23(34-25)33-19-11-32-37(15-19)16-20-12-27-5-10-38-20/h1-4,11,13-15,17,20,27H,5-10,12,16H2,(H,30,31,33,34)/t20-/m0/s1
InChIKeyKZLXVGUPBAIKIG-FQEVSTJZSA-N
MW549.64 g/mol
LogP2.21
Rot. Bonds8

About 4-[4-[5-(4-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-(4-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 118031459) has the molecular formula C25H28FN11OS and a molecular weight of 549.64 g/mol. Its IUPAC name is 4-[4-[5-(4-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 Name4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
PubChem CID118031459
Molecular FormulaC25H28FN11OS
Molecular Weight549.64 g/mol
Exact Mass549.22
IUPAC Name4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESFc1ccc(Sc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5)n4)CC3)nc2)cc1
InChIInChI=1S/C25H28FN11OS/c26-18-1-3-21(4-2-18)39-22-13-28-24(29-14-22)35-6-8-36(9-7-35)25-31-17-30-23(34-25)33-19-11-32-37(15-19)16-20-12-27-5-10-38-20/h1-4,11,13-15,17,20,27H,5-10,12,16H2,(H,30,31,33,34)/t20-/m0/s1
InChIKeyKZLXVGUPBAIKIG-FQEVSTJZSA-N
XLogP2.21
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-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-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 118031459) is 4-[4-[5-(4-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-(4-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-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is Fc1ccc(Sc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5)n4)CC3)nc2)cc1.
What is the InChIKey of 4-[4-[5-(4-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 KZLXVGUPBAIKIG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28FN11OS/c26-18-1-3-21(4-2-18)39-22-13-28-24(29-14-22)35-6-8-36(9-7-35)25-31-17-30-23(34-25)33-19-11-32-37(15-19)16-20-12-27-5-10-38-20/h1-4,11,13-15,17,20,27H,5-10,12,16H2,(H,30,31,33,34)/t20-/m0/s1.
What are the key properties of 4-[4-[5-(4-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-(4-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-(4-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 118031459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).