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

C27H28FN9 — CID 118032876

IUPAC4-[4-[5-[(1S)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCC[C@@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
InChIInChI=1S/C27H28FN9/c1-3-24(19-4-6-23(28)7-5-19)21-13-29-27(30-14-21)36-10-8-35(9-11-36)26-25-12-20(17-37(25)33-18-31-26)22-15-32-34(2)16-22/h4-7,12-18,24H,3,8-11H2,1-2H3/t24-/m0/s1
InChIKeyZGLBORDNOBELSS-DEOSSOPVSA-N
MW497.58 g/mol
LogP3.93
Rot. Bonds6

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

4-[4-[5-[(1S)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118032876) has the molecular formula C27H28FN9 and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-[4-[5-[(1S)-1-(4-fluorophenyl)propyl]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-[(1S)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118032876
Molecular FormulaC27H28FN9
Molecular Weight497.58 g/mol
Exact Mass497.25
IUPAC Name4-[4-[5-[(1S)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCC[C@@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
InChIInChI=1S/C27H28FN9/c1-3-24(19-4-6-23(28)7-5-19)21-13-29-27(30-14-21)36-10-8-35(9-11-36)26-25-12-20(17-37(25)33-18-31-26)22-15-32-34(2)16-22/h4-7,12-18,24H,3,8-11H2,1-2H3/t24-/m0/s1
InChIKeyZGLBORDNOBELSS-DEOSSOPVSA-N
XLogP3.93
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[5-[(1S)-1-(4-fluorophenyl)propyl]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-[(1S)-1-(4-fluorophenyl)propyl]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-[(1S)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 118032876) is 4-[4-[5-[(1S)-1-(4-fluorophenyl)propyl]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-[(1S)-1-(4-fluorophenyl)propyl]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-[(1S)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is CC[C@@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1.
What is the InChIKey of 4-[4-[5-[(1S)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is ZGLBORDNOBELSS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28FN9/c1-3-24(19-4-6-23(28)7-5-19)21-13-29-27(30-14-21)36-10-8-35(9-11-36)26-25-12-20(17-37(25)33-18-31-26)22-15-32-34(2)16-22/h4-7,12-18,24H,3,8-11H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-[4-[5-[(1S)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
4-[4-[5-[(1S)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 497.58 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(1S)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118032876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).