N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide

C22H22N6O3S2 — CID 67376697

IUPACN-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc4c(C)cc(=O)[nH]c4c3)ncn2)c1
InChIInChI=1S/C22H22N6O3S2/c1-13-8-22(29)28-17-9-14(4-6-16(13)17)26-20-11-21(25-12-24-20)27-18-10-15(33(30,31)23-2)5-7-19(18)32-3/h4-12,23H,1-3H3,(H,28,29)(H2,24,25,26,27)
InChIKeyIZBKBBYBDKMWOA-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.74
Rot. Bonds7

About N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide

N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide (PubChem CID 67376697) has the molecular formula C22H22N6O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide
PubChem CID67376697
Molecular FormulaC22H22N6O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC NameN-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc4c(C)cc(=O)[nH]c4c3)ncn2)c1
InChIInChI=1S/C22H22N6O3S2/c1-13-8-22(29)28-17-9-14(4-6-16(13)17)26-20-11-21(25-12-24-20)27-18-10-15(33(30,31)23-2)5-7-19(18)32-3/h4-12,23H,1-3H3,(H,28,29)(H2,24,25,26,27)
InChIKeyIZBKBBYBDKMWOA-UHFFFAOYSA-N
XLogP3.74
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139657
3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 71139486
4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid
CID 67325426
3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 159977633
3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide
CID 89306621
N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide
CID 67347329
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
[[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306231
4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 158853708
N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162195738
4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138522

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide (CID 67376697) is N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide is CNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc4c(C)cc(=O)[nH]c4c3)ncn2)c1.
What is the InChIKey of N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide?
The InChIKey is IZBKBBYBDKMWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S2/c1-13-8-22(29)28-17-9-14(4-6-16(13)17)26-20-11-21(25-12-24-20)27-18-10-15(33(30,31)23-2)5-7-19(18)32-3/h4-12,23H,1-3H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide?
N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide has a molecular weight of 482.59 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 67376697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).