5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C21H25N7O2S — CID 131674967

IUPAC5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2nccc(N(C)C3=CC4=NN(C)C(C)C4C=C3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C21H25N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12,14,17H,1-4H3,(H2,22,29,30)(H,23,24,25)
InChIKeyLEYWIOZTMQWFNP-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.37
Rot. Bonds5

About 5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 131674967) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is 5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID131674967
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC Name5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2nccc(N(C)C3=CC4=NN(C)C(C)C4C=C3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C21H25N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12,14,17H,1-4H3,(H2,22,29,30)(H,23,24,25)
InChIKeyLEYWIOZTMQWFNP-UHFFFAOYSA-N
XLogP2.37
TPSA116.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea
CID 134296115
2-methyl-5-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10202534
5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 123807787
5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 10239981
2-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
CID 59674130
5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
CID 10312407
4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53469844
5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonamide
CID 10296889
2-N-(3,4-dimethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902020
5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67228449
(4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide
CID 142803432
4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69265329

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 131674967) is 5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2nccc(N(C)C3=CC4=NN(C)C(C)C4C=C3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is LEYWIOZTMQWFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12,14,17H,1-4H3,(H2,22,29,30)(H,23,24,25).
What are the key properties of 5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 439.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 131674967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).