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

C21H15FN6O — CID 122542368

IUPAC4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NCc1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C21H15FN6O/c22-16-8-4-7-13-18(16)28-17(12-5-2-1-3-6-12)15(19(13)29)10-25-21-14(9-23)20(24)26-11-27-21/h1-8,11H,10H2,(H,28,29)(H3,24,25,26,27)
InChIKeyUSPNLVFDYUMOAH-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.19
Rot. Bonds4

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

4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 122542368) has the molecular formula C21H15FN6O and a molecular weight of 386.39 g/mol. Its IUPAC name is 4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile
PubChem CID122542368
Molecular FormulaC21H15FN6O
Molecular Weight386.39 g/mol
Exact Mass386.13
IUPAC Name4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NCc1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C21H15FN6O/c22-16-8-4-7-13-18(16)28-17(12-5-2-1-3-6-12)15(19(13)29)10-25-21-14(9-23)20(24)26-11-27-21/h1-8,11H,10H2,(H,28,29)(H3,24,25,26,27)
InChIKeyUSPNLVFDYUMOAH-UHFFFAOYSA-N
XLogP3.19
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile
CID 163674219
3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one
CID 140909764
4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 122542391
4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118627754
4-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 15331766
2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 175700540
2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile
CID 172860220
4-amino-6-[[3-(3-fluorophenyl)indolizin-2-yl]methylamino]pyrimidine-5-carbonitrile
CID 118573159
3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one
CID 159320525
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide
CID 67124405
4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine
CID 157060285
4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 129248493

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile (CID 122542368) is 4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1NCc1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O.
What is the InChIKey of 4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is USPNLVFDYUMOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O/c22-16-8-4-7-13-18(16)28-17(12-5-2-1-3-6-12)15(19(13)29)10-25-21-14(9-23)20(24)26-11-27-21/h1-8,11H,10H2,(H,28,29)(H3,24,25,26,27).
What are the key properties of 4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile?
4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 386.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122542368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).