5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C23H26N6O4S2 — CID 69263730

IUPAC5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)CNC4S(=O)(=O)C3CC3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H26N6O4S2/c1-13-3-4-17(10-20(13)35(24,32)33)28-23-26-11-14(2)21(29-23)27-16-5-8-19-15(9-16)12-25-22(19)34(30,31)18-6-7-18/h3-5,8-11,18,22,25H,6-7,12H2,1-2H3,(H2,24,32,33)(H2,26,27,28,29)
InChIKeyYYFXIMFDDQLDKV-UHFFFAOYSA-N
MW514.63 g/mol
LogP2.91
Rot. Bonds7

About 5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 69263730) has the molecular formula C23H26N6O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID69263730
Molecular FormulaC23H26N6O4S2
Molecular Weight514.63 g/mol
Exact Mass514.15
IUPAC Name5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)CNC4S(=O)(=O)C3CC3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H26N6O4S2/c1-13-3-4-17(10-20(13)35(24,32)33)28-23-26-11-14(2)21(29-23)27-16-5-8-19-15(9-16)12-25-22(19)34(30,31)18-6-7-18/h3-5,8-11,18,22,25H,6-7,12H2,1-2H3,(H2,24,32,33)(H2,26,27,28,29)
InChIKeyYYFXIMFDDQLDKV-UHFFFAOYSA-N
XLogP2.91
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262667
2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 25070977
4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
CID 25066178
5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 69263967
5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 69263539
2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743767
4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046818
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047726
2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
CID 68873994
2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047012
N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 118889504

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 69263730) is 5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)CNC4S(=O)(=O)C3CC3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is YYFXIMFDDQLDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S2/c1-13-3-4-17(10-20(13)35(24,32)33)28-23-26-11-14(2)21(29-23)27-16-5-8-19-15(9-16)12-25-22(19)34(30,31)18-6-7-18/h3-5,8-11,18,22,25H,6-7,12H2,1-2H3,(H2,24,32,33)(H2,26,27,28,29).
What are the key properties of 5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 514.63 g/mol, XLogP of 2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 69263730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).