2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane

C53H45N7O3S — CID 142225082

IUPAC2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane
SMILESCC.Cc1cc2c(c(COc3cccnc3)n1)c(=O)cc(Nc1ccccc1)n2-c1ccccc1.O=c1cc(Nc2ccccc2)n(-c2ccccc2)c2c(-c3cccs3)cncc12
InChIInChI=1S/C27H22N4O2.C24H17N3OS.C2H6/c1-19-15-24-27(23(29-19)18-33-22-13-8-14-28-17-22)25(32)16-26(30-20-9-4-2-5-10-20)31(24)21-11-6-3-7-12-21;28-21-14-23(26-17-8-3-1-4-9-17)27(18-10-5-2-6-11-18)24-19(21)15-25-16-20(24)22-12-7-13-29-22;1-2/h2-17,30H,18H2,1H3;1-16,26H;1-2H3
InChIKeyHGQPYMBYLZDKNX-UHFFFAOYSA-N
MW860.06 g/mol
LogP12.30
Rot. Bonds10

About 2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane

2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane (PubChem CID 142225082) has the molecular formula C53H45N7O3S and a molecular weight of 860.06 g/mol. Its IUPAC name is 2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane.

Molecular Properties

Compound Name2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane
PubChem CID142225082
Molecular FormulaC53H45N7O3S
Molecular Weight860.06 g/mol
Exact Mass859.33
IUPAC Name2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane
SMILESCC.Cc1cc2c(c(COc3cccnc3)n1)c(=O)cc(Nc1ccccc1)n2-c1ccccc1.O=c1cc(Nc2ccccc2)n(-c2ccccc2)c2c(-c3cccs3)cncc12
InChIInChI=1S/C27H22N4O2.C24H17N3OS.C2H6/c1-19-15-24-27(23(29-19)18-33-22-13-8-14-28-17-22)25(32)16-26(30-20-9-4-2-5-10-20)31(24)21-11-6-3-7-12-21;28-21-14-23(26-17-8-3-1-4-9-17)27(18-10-5-2-6-11-18)24-19(21)15-25-16-20(24)22-12-7-13-29-22;1-2/h2-17,30H,18H2,1H3;1-16,26H;1-2H3
InChIKeyHGQPYMBYLZDKNX-UHFFFAOYSA-N
XLogP12.30
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.06
LogP ≤ 512.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[(5-carbamoyl-3-pyridinyl)oxymethyl]phenyl]-6-thiophen-2-ylpyridine-3-carboxamide
CID 124156389
5-[[3-[(4-Thiophen-2-ylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124157054
N-[3-[(5-carbamoyl-3-pyridinyl)oxymethyl]-2,4-difluorophenyl]-6-thiophen-2-ylpyridine-3-carboxamide
CID 124155885
N-[3-[(5-carbamoyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-6-thiophen-2-ylpyridine-3-carboxamide
CID 124156726
2-Anilino-1-phenyl-7-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one
CID 20790484
2-Anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one
CID 20790781
4-(6-amino-3-pyridinyl)-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide
CID 57900116
N-[3-[(5-carbamoyl-3-pyridinyl)oxymethyl]-4-methylphenyl]-6-thiophen-2-ylpyridine-3-carboxamide
CID 124156545
1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
CID 126571118
1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1a,7b-dihydro-1H-azirino[2,3-h][1,6]naphthyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
CID 145248421
1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
CID 145251032
2-anilino-7-ethyl-1-phenyl-1,6-naphthyridin-4-one;2-[(2-anilino-4-oxo-1-phenyl-1,6-naphthyridin-7-yl)amino]-N,N-dimethylacetamide;2-anilino-1-phenyl-7-propan-2-yloxy-1,6-naphthyridin-4-one;2-anilino-1-phenyl-7-thiophen-3-yl-1,6-naphthyridin-4-one
CID 157892760

Frequently Asked Questions

What is the IUPAC name of 2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane?
The IUPAC name of 2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane (CID 142225082) is 2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane.
What is the SMILES notation for 2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane?
The canonical SMILES for 2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane is CC.Cc1cc2c(c(COc3cccnc3)n1)c(=O)cc(Nc1ccccc1)n2-c1ccccc1.O=c1cc(Nc2ccccc2)n(-c2ccccc2)c2c(-c3cccs3)cncc12.
What is the InChIKey of 2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane?
The InChIKey is HGQPYMBYLZDKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2.C24H17N3OS.C2H6/c1-19-15-24-27(23(29-19)18-33-22-13-8-14-28-17-22)25(32)16-26(30-20-9-4-2-5-10-20)31(24)21-11-6-3-7-12-21;28-21-14-23(26-17-8-3-1-4-9-17)27(18-10-5-2-6-11-18)24-19(21)15-25-16-20(24)22-12-7-13-29-22;1-2/h2-17,30H,18H2,1H3;1-16,26H;1-2H3.
What are the key properties of 2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane?
2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane has a molecular weight of 860.06 g/mol, XLogP of 12.30, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-7-methyl-1-phenyl-5-(pyridin-3-yloxymethyl)-1,6-naphthyridin-4-one;2-anilino-1-phenyl-8-thiophen-2-yl-1,6-naphthyridin-4-one;ethane is sourced from PubChem (CID 142225082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).