4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile

C21H14FIN6O — CID 163674219

IUPAC4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(NI)ncnc1NCc1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C21H14FIN6O/c22-16-8-4-7-13-18(16)28-17(12-5-2-1-3-6-12)15(19(13)30)10-25-20-14(9-24)21(29-23)27-11-26-20/h1-8,11H,10H2,(H,28,30)(H2,25,26,27,29)
InChIKeyJFFQXHLNZKDVQD-UHFFFAOYSA-N
MW512.29 g/mol
LogP4.37
Rot. Bonds5

About 4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile

4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile (PubChem CID 163674219) has the molecular formula C21H14FIN6O and a molecular weight of 512.29 g/mol. Its IUPAC name is 4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile
PubChem CID163674219
Molecular FormulaC21H14FIN6O
Molecular Weight512.29 g/mol
Exact Mass512.03
IUPAC Name4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(NI)ncnc1NCc1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C21H14FIN6O/c22-16-8-4-7-13-18(16)28-17(12-5-2-1-3-6-12)15(19(13)30)10-25-20-14(9-24)21(29-23)27-11-26-20/h1-8,11H,10H2,(H,28,30)(H2,25,26,27,29)
InChIKeyJFFQXHLNZKDVQD-UHFFFAOYSA-N
XLogP4.37
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.29
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile
CID 122542368
3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one
CID 140909764
2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 175700540
4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118627754
2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile
CID 172860220
4-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 15331766
4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 122542391
3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one
CID 159320525
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317
4-amino-6-[[3-(3-fluorophenyl)indolizin-2-yl]methylamino]pyrimidine-5-carbonitrile
CID 118573159
2-[7-fluoro-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5030612
4-[7-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3911726

Frequently Asked Questions

What is the IUPAC name of 4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile (CID 163674219) is 4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile is N#Cc1c(NI)ncnc1NCc1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O.
What is the InChIKey of 4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile?
The InChIKey is JFFQXHLNZKDVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FIN6O/c22-16-8-4-7-13-18(16)28-17(12-5-2-1-3-6-12)15(19(13)30)10-25-20-14(9-24)21(29-23)27-11-26-20/h1-8,11H,10H2,(H,28,30)(H2,25,26,27,29).
What are the key properties of 4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile?
4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile has a molecular weight of 512.29 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 163674219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).