[3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide

C22H23N5O3S — CID 169220699

IUPAC[3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CS(N)(=O)=O)c4)n3)cc21
InChIInChI=1S/C22H23N5O3S/c1-22(2)13-25-20(28)17-7-6-15(11-18(17)22)19-8-9-24-21(27-19)26-16-5-3-4-14(10-16)12-31(23,29)30/h3-11H,12-13H2,1-2H3,(H,25,28)(H2,23,29,30)(H,24,26,27)
InChIKeySZZMGLSADKOJKF-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.70
Rot. Bonds5

About [3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide

[3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 169220699) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is [3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID169220699
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name[3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CS(N)(=O)=O)c4)n3)cc21
InChIInChI=1S/C22H23N5O3S/c1-22(2)13-25-20(28)17-7-6-15(11-18(17)22)19-8-9-24-21(27-19)26-16-5-3-4-14(10-16)12-31(23,29)30/h3-11H,12-13H2,1-2H3,(H,25,28)(H2,23,29,30)(H,24,26,27)
InChIKeySZZMGLSADKOJKF-UHFFFAOYSA-N
XLogP2.70
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-(3-Tert-Butylphenyl)-4-Methyl-3-[6-(Morpholin-4-Yl)pyrimidin-4-Yl]benzamide
CID 129010136
4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 70683521
2-(4-methylphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]quinoline-4-carboxamide
CID 1292635
N-Cyanomethyl-4-{2-[4-(1,1-dioxo-1lambda*6*-thiomorpholin-4-ylmethyl)-phenylamino]-pyrimidin-4-yl}-benzamide
CID 25063021
N-(cyanomethyl)-4-(2-(4-thiomorpholinophenylamino)pyrimidin-4-yl)benzamide
CID 46882802
4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide
CID 70687971
(S)-3-(3-(Aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(2-(dibutylamino)pyrimidin-4-yl)-N-(naphthalen-2-ylsulfonyl)benzamide
CID 70690001
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide
CID 70696317
N-hydroxy-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 86765427
US10370360, Example 13
CID 130364436
US10370360, Example 21
CID 130364443

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of [3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide (CID 169220699) is [3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for [3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for [3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide is CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CS(N)(=O)=O)c4)n3)cc21.
What is the InChIKey of [3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is SZZMGLSADKOJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-22(2)13-25-20(28)17-7-6-15(11-18(17)22)19-8-9-24-21(27-19)26-16-5-3-4-14(10-16)12-31(23,29)30/h3-11H,12-13H2,1-2H3,(H,25,28)(H2,23,29,30)(H,24,26,27).
What are the key properties of [3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
[3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 437.53 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 169220699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).