4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile

C22H17FN6O — CID 118627754

IUPAC4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NCCc1[nH]c2cc(F)ccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H17FN6O/c23-14-6-7-15-18(10-14)29-17(19(20(15)30)13-4-2-1-3-5-13)8-9-26-22-16(11-24)21(25)27-12-28-22/h1-7,10,12H,8-9H2,(H,29,30)(H3,25,26,27,28)
InChIKeyZDCVPZUTORUGIS-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.23
Rot. Bonds5

About 4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118627754) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID118627754
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NCCc1[nH]c2cc(F)ccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H17FN6O/c23-14-6-7-15-18(10-14)29-17(19(20(15)30)13-4-2-1-3-5-13)8-9-26-22-16(11-24)21(25)27-12-28-22/h1-7,10,12H,8-9H2,(H,29,30)(H3,25,26,27,28)
InChIKeyZDCVPZUTORUGIS-UHFFFAOYSA-N
XLogP3.23
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 67511069
4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 129248493
4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile
CID 67510618
4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118627674
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid
CID 67124206
4-amino-6-[2-(6-fluoro-1-phenylbenzimidazol-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 67464456
4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile
CID 122542368
4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 67511387
4-amino-6-[2-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 129248853
4-amino-6-[2-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 67511706
4-amino-6-[[(1R)-1-(6-fluoro-4-phenylcinnolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68907323
4-amino-6-[2-(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 129248916

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile (CID 118627754) is 4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1NCCc1[nH]c2cc(F)ccc2c(=O)c1-c1ccccc1.
What is the InChIKey of 4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is ZDCVPZUTORUGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O/c23-14-6-7-15-18(10-14)29-17(19(20(15)30)13-4-2-1-3-5-13)8-9-26-22-16(11-24)21(25)27-12-28-22/h1-7,10,12H,8-9H2,(H,29,30)(H3,25,26,27,28).
What are the key properties of 4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 400.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118627754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).