(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C26H25FN8OS — CID 118032922

IUPAC(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCc1ncc(-c2cc3c(N4CCN(c5ncc([C@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)s1
InChIInChI=1S/C26H25FN8OS/c1-17-28-14-23(37-17)18-11-22-24(31-16-32-35(22)15-18)33-7-9-34(10-8-33)25-29-12-20(13-30-25)26(2,36)19-3-5-21(27)6-4-19/h3-6,11-16,36H,7-10H2,1-2H3/t26-/m1/s1
InChIKeyIQQVFGJWEJAHBR-AREMUKBSSA-N
MW516.61 g/mol
LogP3.67
Rot. Bonds5

About (1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032922) has the molecular formula C26H25FN8OS and a molecular weight of 516.61 g/mol. Its IUPAC name is (1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID118032922
Molecular FormulaC26H25FN8OS
Molecular Weight516.61 g/mol
Exact Mass516.19
IUPAC Name(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCc1ncc(-c2cc3c(N4CCN(c5ncc([C@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)s1
InChIInChI=1S/C26H25FN8OS/c1-17-28-14-23(37-17)18-11-22-24(31-16-32-35(22)15-18)33-7-9-34(10-8-33)25-29-12-20(13-30-25)26(2,36)19-3-5-21(27)6-4-19/h3-6,11-16,36H,7-10H2,1-2H3/t26-/m1/s1
InChIKeyIQQVFGJWEJAHBR-AREMUKBSSA-N
XLogP3.67
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The IUPAC name of (1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032922) is (1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.
What is the SMILES notation for (1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The canonical SMILES for (1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is Cc1ncc(-c2cc3c(N4CCN(c5ncc([C@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)s1.
What is the InChIKey of (1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is IQQVFGJWEJAHBR-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25FN8OS/c1-17-28-14-23(37-17)18-11-22-24(31-16-32-35(22)15-18)33-7-9-34(10-8-33)25-29-12-20(13-30-25)26(2,36)19-3-5-21(27)6-4-19/h3-6,11-16,36H,7-10H2,1-2H3/t26-/m1/s1.
What are the key properties of (1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 516.61 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).