4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile

C20H15F3N8O — CID 70675056

IUPAC4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NC(CC(F)(F)F)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H15F3N8O/c21-20(22,23)9-14(28-17-13(10-24)16(25)26-11-27-17)18-29-30-8-4-7-15(30)19(32)31(18)12-5-2-1-3-6-12/h1-8,11,14H,9H2,(H3,25,26,27,28)
InChIKeyXDNAVNZQJUPKNP-UHFFFAOYSA-N
MW440.39 g/mol
LogP2.83
Rot. Bonds5

About 4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile (PubChem CID 70675056) has the molecular formula C20H15F3N8O and a molecular weight of 440.39 g/mol. Its IUPAC name is 4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
PubChem CID70675056
Molecular FormulaC20H15F3N8O
Molecular Weight440.39 g/mol
Exact Mass440.13
IUPAC Name4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NC(CC(F)(F)F)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H15F3N8O/c21-20(22,23)9-14(28-17-13(10-24)16(25)26-11-27-17)18-29-30-8-4-7-15(30)19(32)31(18)12-5-2-1-3-6-12/h1-8,11,14H,9H2,(H3,25,26,27,28)
InChIKeyXDNAVNZQJUPKNP-UHFFFAOYSA-N
XLogP2.83
TPSA126.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile (CID 70675056) is 4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1NC(CC(F)(F)F)c1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is XDNAVNZQJUPKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N8O/c21-20(22,23)9-14(28-17-13(10-24)16(25)26-11-27-17)18-29-30-8-4-7-15(30)19(32)31(18)12-5-2-1-3-6-12/h1-8,11,14H,9H2,(H3,25,26,27,28).
What are the key properties of 4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 440.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[3,3,3-trifluoro-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 70675056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).