(1S)-1-phenyl-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

C25H26N10 — CID 118032843

IUPAC(1S)-1-phenyl-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)(c1ccccc1)c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1
InChIInChI=1S/C25H26N10/c1-25(26,20-5-3-2-4-6-20)21-14-27-24(28-15-21)34-9-7-33(8-10-34)23-22-11-18(19-12-30-31-13-19)16-35(22)32-17-29-23/h2-6,11-17H,7-10,26H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyQEWLZMYMZYTLFP-VWLOTQADSA-N
MW466.55 g/mol
LogP2.46
Rot. Bonds5

About (1S)-1-phenyl-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-phenyl-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 118032843) has the molecular formula C25H26N10 and a molecular weight of 466.55 g/mol. Its IUPAC name is (1S)-1-phenyl-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-phenyl-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 CID118032843
Molecular FormulaC25H26N10
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name(1S)-1-phenyl-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)(c1ccccc1)c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1
InChIInChI=1S/C25H26N10/c1-25(26,20-5-3-2-4-6-20)21-14-27-24(28-15-21)34-9-7-33(8-10-34)23-22-11-18(19-12-30-31-13-19)16-35(22)32-17-29-23/h2-6,11-17H,7-10,26H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyQEWLZMYMZYTLFP-VWLOTQADSA-N
XLogP2.46
TPSA117.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S)-1-phenyl-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-phenyl-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-phenyl-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 118032843) is (1S)-1-phenyl-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-phenyl-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-phenyl-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)(c1ccccc1)c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1.
What is the InChIKey of (1S)-1-phenyl-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 QEWLZMYMZYTLFP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26N10/c1-25(26,20-5-3-2-4-6-20)21-14-27-24(28-15-21)34-9-7-33(8-10-34)23-22-11-18(19-12-30-31-13-19)16-35(22)32-17-29-23/h2-6,11-17H,7-10,26H2,1H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (1S)-1-phenyl-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-phenyl-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 466.55 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenyl-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 118032843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).