4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide

C26H25FN8O3 — CID 129012402

IUPAC4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide
SMILESCc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc(N)c1C(=O)Nc1ccc(O)c(F)c1)N2
InChIInChI=1S/C26H25FN8O3/c1-14-10-11-34-21(14)26(38)35(17-6-4-3-5-7-17)24(33-34)15(2)31-23-20(22(28)29-13-30-23)25(37)32-16-8-9-19(36)18(27)12-16/h3-13,15,24,33,36H,1-2H3,(H,32,37)(H3,28,29,30,31)/t15-,24?/m0/s1
InChIKeyHSDZHLWLKKRANG-FZADBTJQSA-N
MW516.54 g/mol
LogP3.30
Rot. Bonds6

About 4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide

4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide (PubChem CID 129012402) has the molecular formula C26H25FN8O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is 4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide
PubChem CID129012402
Molecular FormulaC26H25FN8O3
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Name4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide
SMILESCc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc(N)c1C(=O)Nc1ccc(O)c(F)c1)N2
InChIInChI=1S/C26H25FN8O3/c1-14-10-11-34-21(14)26(38)35(17-6-4-3-5-7-17)24(33-34)15(2)31-23-20(22(28)29-13-30-23)25(37)32-16-8-9-19(36)18(27)12-16/h3-13,15,24,33,36H,1-2H3,(H,32,37)(H3,28,29,30,31)/t15-,24?/m0/s1
InChIKeyHSDZHLWLKKRANG-FZADBTJQSA-N
XLogP3.30
TPSA150.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide (CID 129012402) is 4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide is Cc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc(N)c1C(=O)Nc1ccc(O)c(F)c1)N2.
What is the InChIKey of 4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide?
The InChIKey is HSDZHLWLKKRANG-FZADBTJQSA-N. The full InChI is InChI=1S/C26H25FN8O3/c1-14-10-11-34-21(14)26(38)35(17-6-4-3-5-7-17)24(33-34)15(2)31-23-20(22(28)29-13-30-23)25(37)32-16-8-9-19(36)18(27)12-16/h3-13,15,24,33,36H,1-2H3,(H,32,37)(H3,28,29,30,31)/t15-,24?/m0/s1.
What are the key properties of 4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide?
4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide has a molecular weight of 516.54 g/mol, XLogP of 3.30, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 129012402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).