3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane

C24H21ClF2N6O — CID 164574597

IUPAC3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane
SMILESCC.Cc1nc2cc(F)c(-c3cnc(=O)[nH]c3)nc2c(NC(C)c2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C22H15ClF2N6O.C2H6/c1-10(14-5-12(7-26)3-4-15(14)24)30-21-18(23)11(2)29-17-6-16(25)19(31-20(17)21)13-8-27-22(32)28-9-13;1-2/h3-6,8-10H,1-2H3,(H,29,30)(H,27,28,32);1-2H3
InChIKeySFSFIMMLCBAAOT-UHFFFAOYSA-N
MW482.92 g/mol
LogP5.69
Rot. Bonds4

About 3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane

3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane (PubChem CID 164574597) has the molecular formula C24H21ClF2N6O and a molecular weight of 482.92 g/mol. Its IUPAC name is 3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane.

Molecular Properties

Compound Name3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane
PubChem CID164574597
Molecular FormulaC24H21ClF2N6O
Molecular Weight482.92 g/mol
Exact Mass482.14
IUPAC Name3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane
SMILESCC.Cc1nc2cc(F)c(-c3cnc(=O)[nH]c3)nc2c(NC(C)c2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C22H15ClF2N6O.C2H6/c1-10(14-5-12(7-26)3-4-15(14)24)30-21-18(23)11(2)29-17-6-16(25)19(31-20(17)21)13-8-27-22(32)28-9-13;1-2/h3-6,8-10H,1-2H3,(H,29,30)(H,27,28,32);1-2H3
InChIKeySFSFIMMLCBAAOT-UHFFFAOYSA-N
XLogP5.69
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.92
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane with MolForge

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Related Compounds

3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 174227490
3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 174227560
3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 174227553
3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 164574572
N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide
CID 174234350
3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile
CID 170619263
3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile
CID 170445857
3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 170619347
3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 175985628
3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 174215598
3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 126531402
3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine
CID 170444845

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane?
The IUPAC name of 3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane (CID 164574597) is 3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane.
What is the SMILES notation for 3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane?
The canonical SMILES for 3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane is CC.Cc1nc2cc(F)c(-c3cnc(=O)[nH]c3)nc2c(NC(C)c2cc(C#N)ccc2F)c1Cl.
What is the InChIKey of 3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane?
The InChIKey is SFSFIMMLCBAAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N6O.C2H6/c1-10(14-5-12(7-26)3-4-15(14)24)30-21-18(23)11(2)29-17-6-16(25)19(31-20(17)21)13-8-27-22(32)28-9-13;1-2/h3-6,8-10H,1-2H3,(H,29,30)(H,27,28,32);1-2H3.
What are the key properties of 3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane?
3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane has a molecular weight of 482.92 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane is sourced from PubChem (CID 164574597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).