(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol

C26H28FN9OS — CID 118031454

IUPAC(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol
SMILESC[C@H](O)CNc1ccc(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cc1
InChIInChI=1S/C26H28FN9OS/c1-18(37)14-28-19-6-8-20(9-7-19)33-24-31-17-32-26(34-24)36-12-10-35(11-13-36)25-29-15-21(16-30-25)38-23-5-3-2-4-22(23)27/h2-9,15-18,28,37H,10-14H2,1H3,(H,31,32,33,34)/t18-/m0/s1
InChIKeyGKNSPKJAVKEJEG-SFHVURJKSA-N
MW533.64 g/mol
LogP3.81
Rot. Bonds9

About (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol

(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol (PubChem CID 118031454) has the molecular formula C26H28FN9OS and a molecular weight of 533.64 g/mol. Its IUPAC name is (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol
PubChem CID118031454
Molecular FormulaC26H28FN9OS
Molecular Weight533.64 g/mol
Exact Mass533.21
IUPAC Name(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol
SMILESC[C@H](O)CNc1ccc(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cc1
InChIInChI=1S/C26H28FN9OS/c1-18(37)14-28-19-6-8-20(9-7-19)33-24-31-17-32-26(34-24)36-12-10-35(11-13-36)25-29-15-21(16-30-25)38-23-5-3-2-4-22(23)27/h2-9,15-18,28,37H,10-14H2,1H3,(H,31,32,33,34)/t18-/m0/s1
InChIKeyGKNSPKJAVKEJEG-SFHVURJKSA-N
XLogP3.81
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol?
The IUPAC name of (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol (CID 118031454) is (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol is C[C@H](O)CNc1ccc(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cc1.
What is the InChIKey of (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol?
The InChIKey is GKNSPKJAVKEJEG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28FN9OS/c1-18(37)14-28-19-6-8-20(9-7-19)33-24-31-17-32-26(34-24)36-12-10-35(11-13-36)25-29-15-21(16-30-25)38-23-5-3-2-4-22(23)27/h2-9,15-18,28,37H,10-14H2,1H3,(H,31,32,33,34)/t18-/m0/s1.
What are the key properties of (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol?
(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol has a molecular weight of 533.64 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]anilino]propan-2-ol is sourced from PubChem (CID 118031454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).