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

C26H25F3N8O2 — CID 129012419

IUPAC2-[(1S)-1-[[6-amino-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]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)Nc1ncnc(N)c1-c1cncc(OCC(F)(F)F)c1)N2
InChIInChI=1S/C26H25F3N8O2/c1-15-8-9-36-21(15)25(38)37(18-6-4-3-5-7-18)24(35-36)16(2)34-23-20(22(30)32-14-33-23)17-10-19(12-31-11-17)39-13-26(27,28)29/h3-12,14,16,24,35H,13H2,1-2H3,(H3,30,32,33,34)/t16-,24?/m0/s1
InChIKeyBHEBAZUFHRTKED-FXIRQEPWSA-N
MW538.53 g/mol
LogP4.20
Rot. Bonds7

About 2-[(1S)-1-[[6-amino-5-[5-(2,2,2-trifluoroethoxy)-3-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-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 129012419) has the molecular formula C26H25F3N8O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[5-(2,2,2-trifluoroethoxy)-3-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-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID129012419
Molecular FormulaC26H25F3N8O2
Molecular Weight538.53 g/mol
Exact Mass538.21
IUPAC Name2-[(1S)-1-[[6-amino-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]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)Nc1ncnc(N)c1-c1cncc(OCC(F)(F)F)c1)N2
InChIInChI=1S/C26H25F3N8O2/c1-15-8-9-36-21(15)25(38)37(18-6-4-3-5-7-18)24(35-36)16(2)34-23-20(22(30)32-14-33-23)17-10-19(12-31-11-17)39-13-26(27,28)29/h3-12,14,16,24,35H,13H2,1-2H3,(H3,30,32,33,34)/t16-,24?/m0/s1
InChIKeyBHEBAZUFHRTKED-FXIRQEPWSA-N
XLogP4.20
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(1S)-1-[[6-amino-5-[5-(2,2,2-trifluoroethoxy)-3-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-[5-(2,2,2-trifluoroethoxy)-3-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-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 129012419) is 2-[(1S)-1-[[6-amino-5-[5-(2,2,2-trifluoroethoxy)-3-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-[5-(2,2,2-trifluoroethoxy)-3-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-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]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)Nc1ncnc(N)c1-c1cncc(OCC(F)(F)F)c1)N2.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[5-(2,2,2-trifluoroethoxy)-3-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 BHEBAZUFHRTKED-FXIRQEPWSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c1-15-8-9-36-21(15)25(38)37(18-6-4-3-5-7-18)24(35-36)16(2)34-23-20(22(30)32-14-33-23)17-10-19(12-31-11-17)39-13-26(27,28)29/h3-12,14,16,24,35H,13H2,1-2H3,(H3,30,32,33,34)/t16-,24?/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-[5-(2,2,2-trifluoroethoxy)-3-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-[5-(2,2,2-trifluoroethoxy)-3-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 4.20, 7 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-[5-(2,2,2-trifluoroethoxy)-3-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 129012419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).