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

C47H48N12O3S — CID 159001812

IUPAC[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane
SMILESC.Cc1ccccc1-c1cc2cc(Nc3ccc(CS(N)(=O)=O)cc3)ncc2c(N)n1.Cc1ccncc1-c1cc2cc(Nc3ccc(N4CCNCC4=O)cc3)ncc2c(N)n1
InChIInChI=1S/C24H23N7O.C22H21N5O2S.CH4/c1-15-6-7-26-12-19(15)21-10-16-11-22(28-13-20(16)24(25)30-21)29-17-2-4-18(5-3-17)31-9-8-27-14-23(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;/h2-7,10-13,27H,8-9,14H2,1H3,(H2,25,30)(H,28,29);2-12H,13H2,1H3,(H2,23,27)(H,25,26)(H2,24,28,29);1H4
InChIKeyJRKSXNJMSJDCAR-UHFFFAOYSA-N
MW861.05 g/mol
LogP7.62
Rot. Bonds9

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

[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane (PubChem CID 159001812) has the molecular formula C47H48N12O3S and a molecular weight of 861.05 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-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane.

Molecular Properties

Compound Name[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane
PubChem CID159001812
Molecular FormulaC47H48N12O3S
Molecular Weight861.05 g/mol
Exact Mass860.37
IUPAC Name[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane
SMILESC.Cc1ccccc1-c1cc2cc(Nc3ccc(CS(N)(=O)=O)cc3)ncc2c(N)n1.Cc1ccncc1-c1cc2cc(Nc3ccc(N4CCNCC4=O)cc3)ncc2c(N)n1
InChIInChI=1S/C24H23N7O.C22H21N5O2S.CH4/c1-15-6-7-26-12-19(15)21-10-16-11-22(28-13-20(16)24(25)30-21)29-17-2-4-18(5-3-17)31-9-8-27-14-23(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;/h2-7,10-13,27H,8-9,14H2,1H3,(H2,25,30)(H,28,29);2-12H,13H2,1H3,(H2,23,27)(H,25,26)(H2,24,28,29);1H4
InChIKeyJRKSXNJMSJDCAR-UHFFFAOYSA-N
XLogP7.62
TPSA233.05 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500861.05
LogP ≤ 57.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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

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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-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane?
The IUPAC name of [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane (CID 159001812) is [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane.
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-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane?
The canonical SMILES for [4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane is C.Cc1ccccc1-c1cc2cc(Nc3ccc(CS(N)(=O)=O)cc3)ncc2c(N)n1.Cc1ccncc1-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-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane?
The InChIKey is JRKSXNJMSJDCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O.C22H21N5O2S.CH4/c1-15-6-7-26-12-19(15)21-10-16-11-22(28-13-20(16)24(25)30-21)29-17-2-4-18(5-3-17)31-9-8-27-14-23(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;/h2-7,10-13,27H,8-9,14H2,1H3,(H2,25,30)(H,28,29);2-12H,13H2,1H3,(H2,23,27)(H,25,26)(H2,24,28,29);1H4.
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-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane?
[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]phenyl]methanesulfonamide;1-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane has a molecular weight of 861.05 g/mol, XLogP of 7.62, 9 rotatable bonds, 6 hydrogen bond donors, and 13 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-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]phenyl]piperazin-2-one;methane is sourced from PubChem (CID 159001812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).