[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one

C47H45N11O3S — CID 160957773

IUPAC[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one
SMILESCc1ccccc1-c1cc2cc(Nc3ccc(CS(N)(=O)=O)cc3)ncc2c(N)n1.Cc1ccccc1-c1cc2cc(Nc3ccc(N4CCNCC4=O)cc3)ncc2c(N)n1
InChIInChI=1S/C25H24N6O.C22H21N5O2S/c1-16-4-2-3-5-20(16)22-12-17-13-23(28-14-21(17)25(26)30-22)29-18-6-8-19(9-7-18)31-11-10-27-15-24(31)32;1-14-4-2-3-5-18(14)20-10-16-11-21(25-12-19(16)22(23)27-20)26-17-8-6-15(7-9-17)13-30(24,28)29/h2-9,12-14,27H,10-11,15H2,1H3,(H2,26,30)(H,28,29);2-12H,13H2,1H3,(H2,23,27)(H,25,26)(H2,24,28,29)
InChIKeySWPQLGRSSZOZPG-UHFFFAOYSA-N
MW844.02 g/mol
LogP7.59
Rot. Bonds9

About [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one

[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one (PubChem CID 160957773) has the molecular formula C47H45N11O3S and a molecular weight of 844.02 g/mol. Its IUPAC name is [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one.

Molecular Properties

Compound Name[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one
PubChem CID160957773
Molecular FormulaC47H45N11O3S
Molecular Weight844.02 g/mol
Exact Mass843.34
IUPAC Name[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one
SMILESCc1ccccc1-c1cc2cc(Nc3ccc(CS(N)(=O)=O)cc3)ncc2c(N)n1.Cc1ccccc1-c1cc2cc(Nc3ccc(N4CCNCC4=O)cc3)ncc2c(N)n1
InChIInChI=1S/C25H24N6O.C22H21N5O2S/c1-16-4-2-3-5-20(16)22-12-17-13-23(28-14-21(17)25(26)30-22)29-18-6-8-19(9-7-18)31-11-10-27-15-24(31)32;1-14-4-2-3-5-18(14)20-10-16-11-21(25-12-19(16)22(23)27-20)26-17-8-6-15(7-9-17)13-30(24,28)29/h2-9,12-14,27H,10-11,15H2,1H3,(H2,26,30)(H,28,29);2-12H,13H2,1H3,(H2,23,27)(H,25,26)(H2,24,28,29)
InChIKeySWPQLGRSSZOZPG-UHFFFAOYSA-N
XLogP7.59
TPSA220.16 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500844.02
LogP ≤ 57.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one with MolForge

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Related Compounds

(4-[[8-Amino-6-(4-methylpyridin-3-yl-2,7-naphthyridin-3-yl]amino]phenyl)methanesulfonamide
CID 135344916
1-(4-[[8-Amino-6-(4-methylpyridin-3-yl)-2,7-naphthyridin-3-yl]amino]phenyl)piperazin-2-one
CID 135345361
6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine;N-[[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-6-(3-fluorophenyl)-2,7-naphthyridin-1-amine;N-[[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-6-(3-fluorophenyl)-2,7-naphthyridin-1-amine;6-(3-fluorophenyl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-2,7-naphthyridin-1-amine;6-(4-methylpiperazin-1-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine
CID 160987149
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone
CID 170346939
[2-fluoro-4-[7-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-2-oxo-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-pyridin-2-ylmethanesulfonamide
CID 176048789
N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4249964
N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide
CID 25120916
N-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine
CID 25120918
N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine
CID 25121263
N-[4-(1-benzyl-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl)phenyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 68332190
4-[8-[[4-(2-Methyl-4-pyridinyl)phenyl]methylamino]-2,7-naphthyridin-3-yl]piperazin-2-one
CID 72699635
8-(2,2-dioxo-3,4-dihydro-1H-2lambda6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 89632235

Frequently Asked Questions

What is the IUPAC name of [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one?
The IUPAC name of [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one (CID 160957773) is [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one.
What is the SMILES notation for [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one?
The canonical SMILES for [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one is Cc1ccccc1-c1cc2cc(Nc3ccc(CS(N)(=O)=O)cc3)ncc2c(N)n1.Cc1ccccc1-c1cc2cc(Nc3ccc(N4CCNCC4=O)cc3)ncc2c(N)n1.
What is the InChIKey of [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one?
The InChIKey is SWPQLGRSSZOZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O.C22H21N5O2S/c1-16-4-2-3-5-20(16)22-12-17-13-23(28-14-21(17)25(26)30-22)29-18-6-8-19(9-7-18)31-11-10-27-15-24(31)32;1-14-4-2-3-5-18(14)20-10-16-11-21(25-12-19(16)22(23)27-20)26-17-8-6-15(7-9-17)13-30(24,28)29/h2-9,12-14,27H,10-11,15H2,1H3,(H2,26,30)(H,28,29);2-12H,13H2,1H3,(H2,23,27)(H,25,26)(H2,24,28,29).
What are the key properties of [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one?
[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one has a molecular weight of 844.02 g/mol, XLogP of 7.59, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one is sourced from PubChem (CID 160957773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).