2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C24H19BrFN7O2 — CID 118433808

IUPAC2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1ncnc(N)c1-c1ccc(O)c(F)c1)c1nn2ccc(Br)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H19BrFN7O2/c1-13(30-22-19(21(27)28-12-29-22)14-7-8-18(34)17(26)11-14)23-31-32-10-9-16(25)20(32)24(35)33(23)15-5-3-2-4-6-15/h2-13,34H,1H3,(H3,27,28,29,30)/t13-/m0/s1
InChIKeyAOITXSTYSNSLNV-ZDUSSCGKSA-N
MW536.37 g/mol
LogP4.30
Rot. Bonds5

About 2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118433808) has the molecular formula C24H19BrFN7O2 and a molecular weight of 536.37 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118433808
Molecular FormulaC24H19BrFN7O2
Molecular Weight536.37 g/mol
Exact Mass535.08
IUPAC Name2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1ncnc(N)c1-c1ccc(O)c(F)c1)c1nn2ccc(Br)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H19BrFN7O2/c1-13(30-22-19(21(27)28-12-29-22)14-7-8-18(34)17(26)11-14)23-31-32-10-9-16(25)20(32)24(35)33(23)15-5-3-2-4-6-15/h2-13,34H,1H3,(H3,27,28,29,30)/t13-/m0/s1
InChIKeyAOITXSTYSNSLNV-ZDUSSCGKSA-N
XLogP4.30
TPSA123.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.37
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

2-[1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90102615
2-[1-[[6-amino-5-[3-(difluoromethyl)-5-hydroxyphenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118433877
2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118433912
[3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea
CID 90102985
N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide
CID 118433764
2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90102850
N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide
CID 118433906
N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-2,4-dihydroxybenzenesulfonamide
CID 118433751
N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-5-hydroxyphenyl]-4-methoxybenzenesulfonamide
CID 118433890
tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate
CID 90102743
N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide
CID 90102015
N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide
CID 118433846

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118433808) is 2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H](Nc1ncnc(N)c1-c1ccc(O)c(F)c1)c1nn2ccc(Br)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is AOITXSTYSNSLNV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19BrFN7O2/c1-13(30-22-19(21(27)28-12-29-22)14-7-8-18(34)17(26)11-14)23-31-32-10-9-16(25)20(32)24(35)33(23)15-5-3-2-4-6-15/h2-13,34H,1H3,(H3,27,28,29,30)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 536.37 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118433808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).