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

C25H24FN9 — CID 118032848

IUPAC4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(Cc6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C25H24FN9/c1-32-15-21(14-30-32)20-11-23-24(29-17-31-35(23)16-20)33-6-8-34(9-7-33)25-27-12-19(13-28-25)10-18-2-4-22(26)5-3-18/h2-5,11-17H,6-10H2,1H3
InChIKeyLJWGOOANWUPPFM-UHFFFAOYSA-N
MW469.53 g/mol
LogP2.98
Rot. Bonds5

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

4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118032848) has the molecular formula C25H24FN9 and a molecular weight of 469.53 g/mol. Its IUPAC name is 4-[4-[5-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118032848
Molecular FormulaC25H24FN9
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(Cc6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C25H24FN9/c1-32-15-21(14-30-32)20-11-23-24(29-17-31-35(23)16-20)33-6-8-34(9-7-33)25-27-12-19(13-28-25)10-18-2-4-22(26)5-3-18/h2-5,11-17H,6-10H2,1H3
InChIKeyLJWGOOANWUPPFM-UHFFFAOYSA-N
XLogP2.98
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[5-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 118032848) is 4-[4-[5-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is Cn1cc(-c2cc3c(N4CCN(c5ncc(Cc6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is LJWGOOANWUPPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN9/c1-32-15-21(14-30-32)20-11-23-24(29-17-31-35(23)16-20)33-6-8-34(9-7-33)25-27-12-19(13-28-25)10-18-2-4-22(26)5-3-18/h2-5,11-17H,6-10H2,1H3.
What are the key properties of 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 469.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118032848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).