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

C26H30FN11OS — CID 118031418

IUPAC4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESCc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cnn1C[C@@H]1CNCCO1
InChIInChI=1S/C26H30FN11OS/c1-18-23(15-33-38(18)16-20-12-28-6-11-39-20)34-24-31-17-32-26(35-24)37-9-7-36(8-10-37)25-29-13-22(14-30-25)40-21-4-2-19(27)3-5-21/h2-5,13-15,17,20,28H,6-12,16H2,1H3,(H,31,32,34,35)/t20-/m0/s1
InChIKeyMQNYYMZBJOJRGX-FQEVSTJZSA-N
MW563.67 g/mol
LogP2.52
Rot. Bonds8

About 4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-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-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 118031418) has the molecular formula C26H30FN11OS and a molecular weight of 563.67 g/mol. Its IUPAC name is 4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-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-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
PubChem CID118031418
Molecular FormulaC26H30FN11OS
Molecular Weight563.67 g/mol
Exact Mass563.23
IUPAC Name4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESCc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cnn1C[C@@H]1CNCCO1
InChIInChI=1S/C26H30FN11OS/c1-18-23(15-33-38(18)16-20-12-28-6-11-39-20)34-24-31-17-32-26(35-24)37-9-7-36(8-10-37)25-29-13-22(14-30-25)40-21-4-2-19(27)3-5-21/h2-5,13-15,17,20,28H,6-12,16H2,1H3,(H,31,32,34,35)/t20-/m0/s1
InChIKeyMQNYYMZBJOJRGX-FQEVSTJZSA-N
XLogP2.52
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-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-[5-methyl-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-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 118031418) is 4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-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-[5-methyl-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-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cnn1C[C@@H]1CNCCO1.
What is the InChIKey of 4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?
The InChIKey is MQNYYMZBJOJRGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30FN11OS/c1-18-23(15-33-38(18)16-20-12-28-6-11-39-20)34-24-31-17-32-26(35-24)37-9-7-36(8-10-37)25-29-13-22(14-30-25)40-21-4-2-19(27)3-5-21/h2-5,13-15,17,20,28H,6-12,16H2,1H3,(H,31,32,34,35)/t20-/m0/s1.
What are the key properties of 4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-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-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 563.67 g/mol, XLogP of 2.52, 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-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118031418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).