2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C25H23FN6O2 — CID 129012388

IUPAC2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncncc1-c1cc(O)cc(F)c1)N2
InChIInChI=1S/C25H23FN6O2/c1-15-8-9-31-22(15)25(34)32(19-6-4-3-5-7-19)24(30-31)16(2)29-23-21(13-27-14-28-23)17-10-18(26)12-20(33)11-17/h3-14,16,24,30,33H,1-2H3,(H,27,28,29)/t16-,24?/m0/s1
InChIKeyOQGCGPAXNLKHSQ-FXIRQEPWSA-N
MW458.50 g/mol
LogP4.13
Rot. Bonds5

About 2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 129012388) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID129012388
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncncc1-c1cc(O)cc(F)c1)N2
InChIInChI=1S/C25H23FN6O2/c1-15-8-9-31-22(15)25(34)32(19-6-4-3-5-7-19)24(30-31)16(2)29-23-21(13-27-14-28-23)17-10-18(26)12-20(33)11-17/h3-14,16,24,30,33H,1-2H3,(H,27,28,29)/t16-,24?/m0/s1
InChIKeyOQGCGPAXNLKHSQ-FXIRQEPWSA-N
XLogP4.13
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-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 73774946
2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73774948
CID 73775546
CID 73775546
N-[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]methanesulfonamide
CID 73775675
(S)-4-Amino-N-(3-hydroxyphenyl)-6-((1-(5-methyl-4-oxo-3-phenyl-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl)amino)pyrimidine-5-carboxamide
CID 73776065
2-[(1S)-1-[[6-amino-5-(3-chloro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776213
2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776652
2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776786
(S)-2-(1-((6-Amino-5-(3-hydroxy-5-(trifluoromethyl)phenyl)pyrimidin-4-yl)amino)ethyl)-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 73776787
2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 155543933
2-[(1S)-1-[[6-amino-5-(4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73775105
(S)-2-(1-((6-Amino-5-(3-hydroxybenzyl)pyrimidin-4-yl)amino)ethyl)-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 73775545

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 129012388) is 2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncncc1-c1cc(O)cc(F)c1)N2.
What is the InChIKey of 2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is OQGCGPAXNLKHSQ-FXIRQEPWSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-15-8-9-31-22(15)25(34)32(19-6-4-3-5-7-19)24(30-31)16(2)29-23-21(13-27-14-28-23)17-10-18(26)12-20(33)11-17/h3-14,16,24,30,33H,1-2H3,(H,27,28,29)/t16-,24?/m0/s1.
What are the key properties of 2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 458.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 129012388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).