6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile

C19H17FN8 — CID 133354374

IUPAC6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile
SMILESCc1cc(NCCNc2c(C#N)cnc3c(C)cc(F)cc23)n2ncnc2n1
InChIInChI=1S/C19H17FN8/c1-11-5-14(20)7-15-17(11)24-9-13(8-21)18(15)23-4-3-22-16-6-12(2)27-19-25-10-26-28(16)19/h5-7,9-10,22H,3-4H2,1-2H3,(H,23,24)
InChIKeyWVDHMXJGYJZWSK-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.82
Rot. Bonds5

About 6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile

6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile (PubChem CID 133354374) has the molecular formula C19H17FN8 and a molecular weight of 376.40 g/mol. Its IUPAC name is 6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile
PubChem CID133354374
Molecular FormulaC19H17FN8
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Name6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile
SMILESCc1cc(NCCNc2c(C#N)cnc3c(C)cc(F)cc23)n2ncnc2n1
InChIInChI=1S/C19H17FN8/c1-11-5-14(20)7-15-17(11)24-9-13(8-21)18(15)23-4-3-22-16-6-12(2)27-19-25-10-26-28(16)19/h5-7,9-10,22H,3-4H2,1-2H3,(H,23,24)
InChIKeyWVDHMXJGYJZWSK-UHFFFAOYSA-N
XLogP2.82
TPSA103.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile (CID 133354374) is 6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile is Cc1cc(NCCNc2c(C#N)cnc3c(C)cc(F)cc23)n2ncnc2n1.
What is the InChIKey of 6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile?
The InChIKey is WVDHMXJGYJZWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN8/c1-11-5-14(20)7-15-17(11)24-9-13(8-21)18(15)23-4-3-22-16-6-12(2)27-19-25-10-26-28(16)19/h5-7,9-10,22H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile?
6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile has a molecular weight of 376.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 133354374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).