4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

C25H23F2N9 — CID 134592518

IUPAC4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCC(c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C25H23F2N9/c1-16(21-3-2-20(26)9-22(21)27)18-10-28-25(29-11-18)35-6-4-34(5-7-35)24-23-8-17(19-12-31-32-13-19)14-36(23)33-15-30-24/h2-3,8-16H,4-7H2,1H3,(H,31,32)
InChIKeyITNMSZPWPYBZSZ-UHFFFAOYSA-N
MW487.52 g/mol
LogP3.67
Rot. Bonds5

About 4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 134592518) has the molecular formula C25H23F2N9 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID134592518
Molecular FormulaC25H23F2N9
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCC(c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C25H23F2N9/c1-16(21-3-2-20(26)9-22(21)27)18-10-28-25(29-11-18)35-6-4-34(5-7-35)24-23-8-17(19-12-31-32-13-19)14-36(23)33-15-30-24/h2-3,8-16H,4-7H2,1H3,(H,31,32)
InChIKeyITNMSZPWPYBZSZ-UHFFFAOYSA-N
XLogP3.67
TPSA91.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine with MolForge

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Related Compounds

(1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032890
(1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032892
(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032881
ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
CID 144831617
4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 130230745
bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 160579331
4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032872
(1S)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine
CID 118032870
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 167607209
(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol
CID 118032912
4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118033594
(1S)-1-(4-fluorophenyl)-N,N-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 169490957

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 134592518) is 4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is CC(c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1)c1ccc(F)cc1F.
What is the InChIKey of 4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is ITNMSZPWPYBZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N9/c1-16(21-3-2-20(26)9-22(21)27)18-10-28-25(29-11-18)35-6-4-34(5-7-35)24-23-8-17(19-12-31-32-13-19)14-36(23)33-15-30-24/h2-3,8-16H,4-7H2,1H3,(H,31,32).
What are the key properties of 4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 487.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 134592518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).