3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide

C20H21N7O2S — CID 24949546

IUPAC3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC1=NN(C2=C1C=CC(=C2)N(C)C3=NC(=NC=C3)NC4=CC(=CC=C4)S(=O)(=O)N)C
InChIInChI=1S/C20H21N7O2S/c1-13-17-8-7-15(12-18(17)27(3)25-13)26(2)19-9-10-22-20(24-19)23-14-5-4-6-16(11-14)30(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,23,24)
InChIKeyZVATUDPCDDOZRM-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.70
Rot. Bonds5

About 3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide

3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide (PubChem CID 24949546) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
PubChem CID24949546
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC1=NN(C2=C1C=CC(=C2)N(C)C3=NC(=NC=C3)NC4=CC(=CC=C4)S(=O)(=O)N)C
InChIInChI=1S/C20H21N7O2S/c1-13-17-8-7-15(12-18(17)27(3)25-13)26(2)19-9-10-22-20(24-19)23-14-5-4-6-16(11-14)30(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,23,24)
InChIKeyZVATUDPCDDOZRM-UHFFFAOYSA-N
XLogP2.70
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity687

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Pazopanib
CID 10113978
Pazopanib Hydrochloride
CID 11525740
3-({4-[methyl(3-methyl-1H-indazol-6-yl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 21956341
N-(1-Isopropyl-3-(1-methylindolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-methyl-1H-pyrazole-3-sulfonamide
CID 71090129
Benzenesulfonamide, 5-((4-((2,3-dimethyl-2H-indazol-6-yl)amino)-2-pyrimidinyl)amino)-2-methyl-
CID 68319455
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
3-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 10180652
N~2~-(1,1-Dioxido-2,3-Dihydro-1,2-Benzothiazol-6-Yl)-5-Fluoro-N~4~-(1h-Indazol-4-Yl)-N~4~-Methylpyrimidine-2,4-Diamine
CID 15979351
N^4^-1H-Indazol-4-YL-N^2^-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine
CID 15980171
3-({4-[methyl(2-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949548
3-[{2-[(1,1-Dioxido-2,3-Dihydro-1,2-Benzothiazol-6-Yl)amino]pyrimidin-4-Yl}(1h-Indazol-4-Yl)amino]propan-1-Ol
CID 24750726
N-methyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996291

Frequently Asked Questions

What is the IUPAC name of 3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide?
The IUPAC name of 3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide (CID 24949546) is 3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide?
The canonical SMILES for 3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide is CC1=NN(C2=C1C=CC(=C2)N(C)C3=NC(=NC=C3)NC4=CC(=CC=C4)S(=O)(=O)N)C.
What is the InChIKey of 3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide?
The InChIKey is ZVATUDPCDDOZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-13-17-8-7-15(12-18(17)27(3)25-13)26(2)19-9-10-22-20(24-19)23-14-5-4-6-16(11-14)30(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,23,24).
What are the key properties of 3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide?
3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide has a molecular weight of 423.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide is sourced from PubChem (CID 24949546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).