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

C24H22FN7O2 — CID 129012376

IUPAC2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1ncnc(N)c1-c1cc(O)cc(F)c1)C1Nn2cccc2C(=O)N1c1ccccc1
InChIInChI=1S/C24H22FN7O2/c1-14(29-22-20(21(26)27-13-28-22)15-10-16(25)12-18(33)11-15)23-30-31-9-5-8-19(31)24(34)32(23)17-6-3-2-4-7-17/h2-14,23,30,33H,1H3,(H3,26,27,28,29)/t14-,23?/m0/s1
InChIKeyZYSMSPQJLDSOLF-JRQMZCAUSA-N
MW459.49 g/mol
LogP3.40
Rot. Bonds5

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

2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 129012376) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID129012376
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1ncnc(N)c1-c1cc(O)cc(F)c1)C1Nn2cccc2C(=O)N1c1ccccc1
InChIInChI=1S/C24H22FN7O2/c1-14(29-22-20(21(26)27-13-28-22)15-10-16(25)12-18(33)11-15)23-30-31-9-5-8-19(31)24(34)32(23)17-6-3-2-4-7-17/h2-14,23,30,33H,1H3,(H3,26,27,28,29)/t14-,23?/m0/s1
InChIKeyZYSMSPQJLDSOLF-JRQMZCAUSA-N
XLogP3.40
TPSA121.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 129012376) is 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H](Nc1ncnc(N)c1-c1cc(O)cc(F)c1)C1Nn2cccc2C(=O)N1c1ccccc1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ZYSMSPQJLDSOLF-JRQMZCAUSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-14(29-22-20(21(26)27-13-28-22)15-10-16(25)12-18(33)11-15)23-30-31-9-5-8-19(31)24(34)32(23)17-6-3-2-4-7-17/h2-14,23,30,33H,1H3,(H3,26,27,28,29)/t14-,23?/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 459.49 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 129012376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).