4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

C26H24FN9 — CID 118032856

IUPAC4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESC=C(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
InChIInChI=1S/C26H24FN9/c1-18(19-3-5-23(27)6-4-19)21-12-28-26(29-13-21)35-9-7-34(8-10-35)25-24-11-20(16-36(24)32-17-30-25)22-14-31-33(2)15-22/h3-6,11-17H,1,7-10H2,2H3
InChIKeyRXHGIMACYSVWSP-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.45
Rot. Bonds5

About 4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118032856) has the molecular formula C26H24FN9 and a molecular weight of 481.54 g/mol. Its IUPAC name is 4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118032856
Molecular FormulaC26H24FN9
Molecular Weight481.54 g/mol
Exact Mass481.21
IUPAC Name4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESC=C(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
InChIInChI=1S/C26H24FN9/c1-18(19-3-5-23(27)6-4-19)21-12-28-26(29-13-21)35-9-7-34(8-10-35)25-24-11-20(16-36(24)32-17-30-25)22-14-31-33(2)15-22/h3-6,11-17H,1,7-10H2,2H3
InChIKeyRXHGIMACYSVWSP-UHFFFAOYSA-N
XLogP3.45
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 118032856) is 4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is C=C(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1.
What is the InChIKey of 4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is RXHGIMACYSVWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN9/c1-18(19-3-5-23(27)6-4-19)21-12-28-26(29-13-21)35-9-7-34(8-10-35)25-24-11-20(16-36(24)32-17-30-25)22-14-31-33(2)15-22/h3-6,11-17H,1,7-10H2,2H3.
What are the key properties of 4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 481.54 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118032856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).