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

C24H27FN10OS — CID 123493760

IUPAC1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol
SMILESCc1nn(CC(C)O)cc1Nc1ncnc(N2CCN(c3ncc(Sc4ccccc4F)cn3)CC2)n1
InChIInChI=1S/C24H27FN10OS/c1-16(36)13-35-14-20(17(2)32-35)30-22-28-15-29-24(31-22)34-9-7-33(8-10-34)23-26-11-18(12-27-23)37-21-6-4-3-5-19(21)25/h3-6,11-12,14-16,36H,7-10,13H2,1-2H3,(H,28,29,30,31)
InChIKeyKIRZDWMKVUUQKY-UHFFFAOYSA-N
MW522.61 g/mol
LogP2.91
Rot. Bonds8

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

1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol (PubChem CID 123493760) has the molecular formula C24H27FN10OS and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol
PubChem CID123493760
Molecular FormulaC24H27FN10OS
Molecular Weight522.61 g/mol
Exact Mass522.21
IUPAC Name1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol
SMILESCc1nn(CC(C)O)cc1Nc1ncnc(N2CCN(c3ncc(Sc4ccccc4F)cn3)CC2)n1
InChIInChI=1S/C24H27FN10OS/c1-16(36)13-35-14-20(17(2)32-35)30-22-28-15-29-24(31-22)34-9-7-33(8-10-34)23-26-11-18(12-27-23)37-21-6-4-3-5-19(21)25/h3-6,11-12,14-16,36H,7-10,13H2,1-2H3,(H,28,29,30,31)
InChIKeyKIRZDWMKVUUQKY-UHFFFAOYSA-N
XLogP2.91
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol
CID 118032939
6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-(4-pyrazol-1-ylphenyl)pyridin-3-amine
CID 91294624
(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol
CID 118031370
(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 118031396
4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
CID 118031403
(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol
CID 118031410
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
1-[4-[[4-[4-[5-(2-Fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 118031427
(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol
CID 118031432
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol (CID 123493760) is 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol is Cc1nn(CC(C)O)cc1Nc1ncnc(N2CCN(c3ncc(Sc4ccccc4F)cn3)CC2)n1.
What is the InChIKey of 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol?
The InChIKey is KIRZDWMKVUUQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN10OS/c1-16(36)13-35-14-20(17(2)32-35)30-22-28-15-29-24(31-22)34-9-7-33(8-10-34)23-26-11-18(12-27-23)37-21-6-4-3-5-19(21)25/h3-6,11-12,14-16,36H,7-10,13H2,1-2H3,(H,28,29,30,31).
What are the key properties of 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol?
1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol has a molecular weight of 522.61 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 123493760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).