4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C19H15FN8O — CID 70922102

IUPAC4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2cccn2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C19H15FN8O/c1-11(25-17-14(9-21)16(22)23-10-24-17)18-26-15-6-3-7-27(15)19(29)28(18)13-5-2-4-12(20)8-13/h2-8,10-11H,1H3,(H3,22,23,24,25)
InChIKeyGASHTWMYDNYFGM-UHFFFAOYSA-N
MW390.38 g/mol
LogP2.04
Rot. Bonds4

About 4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 70922102) has the molecular formula C19H15FN8O and a molecular weight of 390.38 g/mol. Its IUPAC name is 4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID70922102
Molecular FormulaC19H15FN8O
Molecular Weight390.38 g/mol
Exact Mass390.14
IUPAC Name4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2cccn2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C19H15FN8O/c1-11(25-17-14(9-21)16(22)23-10-24-17)18-26-15-6-3-7-27(15)19(29)28(18)13-5-2-4-12(20)8-13/h2-8,10-11H,1H3,(H3,22,23,24,25)
InChIKeyGASHTWMYDNYFGM-UHFFFAOYSA-N
XLogP2.04
TPSA126.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 70922102) is 4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1ncnc(N)c1C#N)c1nc2cccn2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is GASHTWMYDNYFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN8O/c1-11(25-17-14(9-21)16(22)23-10-24-17)18-26-15-6-3-7-27(15)19(29)28(18)13-5-2-4-12(20)8-13/h2-8,10-11H,1H3,(H3,22,23,24,25).
What are the key properties of 4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 390.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 70922102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).