2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile

C22H15FN8 — CID 59634692

IUPAC2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C#N)c1-c1ccccn1
InChIInChI=1S/C22H15FN8/c1-12(30-22-16(10-25)21(26)28-11-29-22)20-19(18-4-2-3-7-27-18)15(9-24)14-8-13(23)5-6-17(14)31-20/h2-8,11-12H,1H3,(H3,26,28,29,30)
InChIKeyMWBABUBJXYMUNM-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.72
Rot. Bonds4

About 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile

2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile (PubChem CID 59634692) has the molecular formula C22H15FN8 and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile
PubChem CID59634692
Molecular FormulaC22H15FN8
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C#N)c1-c1ccccn1
InChIInChI=1S/C22H15FN8/c1-12(30-22-16(10-25)21(26)28-11-29-22)20-19(18-4-2-3-7-27-18)15(9-24)14-8-13(23)5-6-17(14)31-20/h2-8,11-12H,1H3,(H3,26,28,29,30)
InChIKeyMWBABUBJXYMUNM-UHFFFAOYSA-N
XLogP3.72
TPSA137.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile?
The IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile (CID 59634692) is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile.
What is the SMILES notation for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile?
The canonical SMILES for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile is CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C#N)c1-c1ccccn1.
What is the InChIKey of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile?
The InChIKey is MWBABUBJXYMUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN8/c1-12(30-22-16(10-25)21(26)28-11-29-22)20-19(18-4-2-3-7-27-18)15(9-24)14-8-13(23)5-6-17(14)31-20/h2-8,11-12H,1H3,(H3,26,28,29,30).
What are the key properties of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile?
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile has a molecular weight of 410.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carbonitrile is sourced from PubChem (CID 59634692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).