(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

C28H34BFN8O2 — CID 155626884

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESCC1(C)OB(c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)OC1(C)C
InChIInChI=1S/C28H34BFN8O2/c1-26(2)27(3,4)40-29(39-26)21-14-23-24(34-18-35-38(23)17-21)36-10-12-37(13-11-36)25-32-15-20(16-33-25)28(5,31)19-6-8-22(30)9-7-19/h6-9,14-18H,10-13,31H2,1-5H3/t28-/m0/s1
InChIKeyNLNDDPPILVAYFV-NDEPHWFRSA-N
MW544.44 g/mol
LogP2.51
Rot. Bonds5

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (PubChem CID 155626884) has the molecular formula C28H34BFN8O2 and a molecular weight of 544.44 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
PubChem CID155626884
Molecular FormulaC28H34BFN8O2
Molecular Weight544.44 g/mol
Exact Mass544.29
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESCC1(C)OB(c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)OC1(C)C
InChIInChI=1S/C28H34BFN8O2/c1-26(2)27(3,4)40-29(39-26)21-14-23-24(34-18-35-38(23)17-21)36-10-12-37(13-11-36)25-32-15-20(16-33-25)28(5,31)19-6-8-22(30)9-7-19/h6-9,14-18H,10-13,31H2,1-5H3/t28-/m0/s1
InChIKeyNLNDDPPILVAYFV-NDEPHWFRSA-N
XLogP2.51
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (CID 155626884) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is CC1(C)OB(c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)OC1(C)C.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The InChIKey is NLNDDPPILVAYFV-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H34BFN8O2/c1-26(2)27(3,4)40-29(39-26)21-14-23-24(34-18-35-38(23)17-21)36-10-12-37(13-11-36)25-32-15-20(16-33-25)28(5,31)19-6-8-22(30)9-7-19/h6-9,14-18H,10-13,31H2,1-5H3/t28-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine has a molecular weight of 544.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 155626884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).