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

C22H17FN6O — CID 59634638

IUPAC4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1[nH]c2ccc(F)cc2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H17FN6O/c1-12(28-22-16(10-24)21(25)26-11-27-22)19-18(13-5-3-2-4-6-13)20(30)15-9-14(23)7-8-17(15)29-19/h2-9,11-12H,1H3,(H,29,30)(H3,25,26,27,28)
InChIKeyHWQSOMYONXCKSF-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.75
Rot. Bonds4

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

4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 59634638) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID59634638
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1[nH]c2ccc(F)cc2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H17FN6O/c1-12(28-22-16(10-24)21(25)26-11-27-22)19-18(13-5-3-2-4-6-13)20(30)15-9-14(23)7-8-17(15)29-19/h2-9,11-12H,1H3,(H,29,30)(H3,25,26,27,28)
InChIKeyHWQSOMYONXCKSF-UHFFFAOYSA-N
XLogP3.75
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide
CID 66763327
5-[(2-methylphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 11974957
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](3-fluorophenyl)methanone
CID 11975201
2,4-Diamino-5-ketopyrimidine 20
CID 11975202
2-{[2-(Phenylamino)pyrimidin-4-yl]amino}benzamide
CID 23647253
4-((S)-2-Amino-1-phenyl-ethylamino)-quinazoline-8-carboxylic acid amide
CID 46869309
4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide
CID 46869910
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N,N-dimethyl-3-phenylquinoline-4-carboxamide
CID 49872246
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide
CID 49872645
4-[[1-(3-Fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
CID 66762174
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71657825
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285656

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile (CID 59634638) is 4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile is CC(Nc1ncnc(N)c1C#N)c1[nH]c2ccc(F)cc2c(=O)c1-c1ccccc1.
What is the InChIKey of 4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is HWQSOMYONXCKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O/c1-12(28-22-16(10-24)21(25)26-11-27-22)19-18(13-5-3-2-4-6-13)20(30)15-9-14(23)7-8-17(15)29-19/h2-9,11-12H,1H3,(H,29,30)(H3,25,26,27,28).
What are the key properties of 4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 400.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59634638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).