4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine

C24H24FN9S — CID 126648170

IUPAC4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine
SMILESCNc1ccc(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cc1
InChIInChI=1S/C24H24FN9S/c1-26-17-6-8-18(9-7-17)31-22-29-16-30-24(32-22)34-12-10-33(11-13-34)23-27-14-19(15-28-23)35-21-5-3-2-4-20(21)25/h2-9,14-16,26H,10-13H2,1H3,(H,29,30,31,32)
InChIKeyOPESESDXNKPMGC-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.06
Rot. Bonds7

About 4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine

4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine (PubChem CID 126648170) has the molecular formula C24H24FN9S and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine
PubChem CID126648170
Molecular FormulaC24H24FN9S
Molecular Weight489.58 g/mol
Exact Mass489.19
IUPAC Name4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine
SMILESCNc1ccc(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cc1
InChIInChI=1S/C24H24FN9S/c1-26-17-6-8-18(9-7-17)31-22-29-16-30-24(32-22)34-12-10-33(11-13-34)23-27-14-19(15-28-23)35-21-5-3-2-4-20(21)25/h2-9,14-16,26H,10-13H2,1H3,(H,29,30,31,32)
InChIKeyOPESESDXNKPMGC-UHFFFAOYSA-N
XLogP4.06
TPSA94.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine (CID 126648170) is 4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine is CNc1ccc(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cc1.
What is the InChIKey of 4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine?
The InChIKey is OPESESDXNKPMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN9S/c1-26-17-6-8-18(9-7-17)31-22-29-16-30-24(32-22)34-12-10-33(11-13-34)23-27-14-19(15-28-23)35-21-5-3-2-4-20(21)25/h2-9,14-16,26H,10-13H2,1H3,(H,29,30,31,32).
What are the key properties of 4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine?
4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine has a molecular weight of 489.58 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 126648170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).