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

C24H25FN10OS — CID 118031403

IUPAC4-[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
SMILESCc1nn(C2COC2)cc1Nc1ncnc(N2CCN(c3ncc(Sc4ccccc4F)cn3)CC2)n1
InChIInChI=1S/C24H25FN10OS/c1-16-20(12-35(32-16)17-13-36-14-17)30-22-28-15-29-24(31-22)34-8-6-33(7-9-34)23-26-10-18(11-27-23)37-21-5-3-2-4-19(21)25/h2-5,10-12,15,17H,6-9,13-14H2,1H3,(H,28,29,30,31)
InChIKeyQQAHNHFQLCKNHO-UHFFFAOYSA-N
MW520.60 g/mol
LogP3.10
Rot. Bonds7

About 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

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 (PubChem CID 118031403) has the molecular formula C24H25FN10OS and a molecular weight of 520.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118031403
Molecular FormulaC24H25FN10OS
Molecular Weight520.60 g/mol
Exact Mass520.19
IUPAC Name4-[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
SMILESCc1nn(C2COC2)cc1Nc1ncnc(N2CCN(c3ncc(Sc4ccccc4F)cn3)CC2)n1
InChIInChI=1S/C24H25FN10OS/c1-16-20(12-35(32-16)17-13-36-14-17)30-22-28-15-29-24(31-22)34-8-6-33(7-9-34)23-26-10-18(11-27-23)37-21-5-3-2-4-19(21)25/h2-5,10-12,15,17H,6-9,13-14H2,1H3,(H,28,29,30,31)
InChIKeyQQAHNHFQLCKNHO-UHFFFAOYSA-N
XLogP3.10
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C2COC2)cc1Nc1ncnc(N2CCN(c3ncc(Sc4ccccc4F)cn3)CC2)n1.
What is the InChIKey of 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?
The InChIKey is QQAHNHFQLCKNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN10OS/c1-16-20(12-35(32-16)17-13-36-14-17)30-22-28-15-29-24(31-22)34-8-6-33(7-9-34)23-26-10-18(11-27-23)37-21-5-3-2-4-19(21)25/h2-5,10-12,15,17H,6-9,13-14H2,1H3,(H,28,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 520.60 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118031403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).