(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

C25H25FN10 — CID 118032863

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1
InChIInChI=1S/C25H25FN10/c1-25(27,19-2-4-21(26)5-3-19)20-13-28-24(29-14-20)35-8-6-34(7-9-35)23-22-10-17(18-11-31-32-12-18)15-36(22)33-16-30-23/h2-5,10-16H,6-9,27H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyAZZHGIGPMAOTAK-VWLOTQADSA-N
MW484.54 g/mol
LogP2.60
Rot. Bonds5

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (PubChem CID 118032863) has the molecular formula C25H25FN10 and a molecular weight of 484.54 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
PubChem CID118032863
Molecular FormulaC25H25FN10
Molecular Weight484.54 g/mol
Exact Mass484.22
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1
InChIInChI=1S/C25H25FN10/c1-25(27,19-2-4-21(26)5-3-19)20-13-28-24(29-14-20)35-8-6-34(7-9-35)23-22-10-17(18-11-31-32-12-18)15-36(22)33-16-30-23/h2-5,10-16H,6-9,27H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyAZZHGIGPMAOTAK-VWLOTQADSA-N
XLogP2.60
TPSA117.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (CID 118032863) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The InChIKey is AZZHGIGPMAOTAK-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25FN10/c1-25(27,19-2-4-21(26)5-3-19)20-13-28-24(29-14-20)35-8-6-34(7-9-35)23-22-10-17(18-11-31-32-12-18)15-36(22)33-16-30-23/h2-5,10-16H,6-9,27H2,1H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine has a molecular weight of 484.54 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 118032863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).