4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C20H15F3N8O — CID 70674249

IUPAC4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nn2c(C(F)(F)F)ccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H15F3N8O/c1-11(28-17-13(9-24)16(25)26-10-27-17)18-29-31-14(7-8-15(31)20(21,22)23)19(32)30(18)12-5-3-2-4-6-12/h2-8,10-11H,1H3,(H3,25,26,27,28)/t11-/m0/s1
InChIKeyVJIFSFPVRUQTLB-NSHDSACASA-N
MW440.39 g/mol
LogP2.92
Rot. Bonds4

About 4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 70674249) has the molecular formula C20H15F3N8O and a molecular weight of 440.39 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID70674249
Molecular FormulaC20H15F3N8O
Molecular Weight440.39 g/mol
Exact Mass440.13
IUPAC Name4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nn2c(C(F)(F)F)ccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H15F3N8O/c1-11(28-17-13(9-24)16(25)26-10-27-17)18-29-31-14(7-8-15(31)20(21,22)23)19(32)30(18)12-5-3-2-4-6-12/h2-8,10-11H,1H3,(H3,25,26,27,28)/t11-/m0/s1
InChIKeyVJIFSFPVRUQTLB-NSHDSACASA-N
XLogP2.92
TPSA126.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 70674249) is 4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nn2c(C(F)(F)F)ccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is VJIFSFPVRUQTLB-NSHDSACASA-N. The full InChI is InChI=1S/C20H15F3N8O/c1-11(28-17-13(9-24)16(25)26-10-27-17)18-29-31-14(7-8-15(31)20(21,22)23)19(32)30(18)12-5-3-2-4-6-12/h2-8,10-11H,1H3,(H3,25,26,27,28)/t11-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 440.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 70674249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).