2-[(1S)-1-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C26H25F3N8O2 — CID 129012420

IUPAC2-[(1S)-1-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(-c2c(N)ncnc2N[C@@H](C)C2Nn3ccc(C)c3C(=O)N2c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C26H25F3N8O2/c1-14-9-10-36-21(14)25(38)37(17-7-5-4-6-8-17)24(35-36)15(2)33-23-20(22(30)31-13-32-23)16-11-18(26(27,28)29)34-19(12-16)39-3/h4-13,15,24,35H,1-3H3,(H3,30,31,32,33)/t15-,24?/m0/s1
InChIKeyFZOZLXLDRMPUFZ-FZADBTJQSA-N
MW538.53 g/mol
LogP4.29
Rot. Bonds6

About 2-[(1S)-1-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(1S)-1-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 129012420) has the molecular formula C26H25F3N8O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]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-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID129012420
Molecular FormulaC26H25F3N8O2
Molecular Weight538.53 g/mol
Exact Mass538.21
IUPAC Name2-[(1S)-1-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(-c2c(N)ncnc2N[C@@H](C)C2Nn3ccc(C)c3C(=O)N2c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C26H25F3N8O2/c1-14-9-10-36-21(14)25(38)37(17-7-5-4-6-8-17)24(35-36)15(2)33-23-20(22(30)31-13-32-23)16-11-18(26(27,28)29)34-19(12-16)39-3/h4-13,15,24,35H,1-3H3,(H3,30,31,32,33)/t15-,24?/m0/s1
InChIKeyFZOZLXLDRMPUFZ-FZADBTJQSA-N
XLogP4.29
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(1S)-1-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-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-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]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-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 129012420) is 2-[(1S)-1-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]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-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]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-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is COc1cc(-c2c(N)ncnc2N[C@@H](C)C2Nn3ccc(C)c3C(=O)N2c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is FZOZLXLDRMPUFZ-FZADBTJQSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c1-14-9-10-36-21(14)25(38)37(17-7-5-4-6-8-17)24(35-36)15(2)33-23-20(22(30)31-13-32-23)16-11-18(26(27,28)29)34-19(12-16)39-3/h4-13,15,24,35H,1-3H3,(H3,30,31,32,33)/t15-,24?/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]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 538.53 g/mol, XLogP of 4.29, 6 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-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]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 129012420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).