3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

C26H25N7O2S — CID 24949702

IUPAC3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1
InChIInChI=1S/C26H25N7O2S/c1-18-23-12-11-21(16-24(23)31-33(18)17-19-7-4-3-5-8-19)32(2)25-13-14-28-26(30-25)29-20-9-6-10-22(15-20)36(27,34)35/h3-16H,17H2,1-2H3,(H2,27,34,35)(H,28,29,30)
InChIKeyMGWSCJCLMDQNGB-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.34
Rot. Bonds7

About 3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 24949702) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID24949702
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1
InChIInChI=1S/C26H25N7O2S/c1-18-23-12-11-21(16-24(23)31-33(18)17-19-7-4-3-5-8-19)32(2)25-13-14-28-26(30-25)29-20-9-6-10-22(15-20)36(27,34)35/h3-16H,17H2,1-2H3,(H2,27,34,35)(H,28,29,30)
InChIKeyMGWSCJCLMDQNGB-UHFFFAOYSA-N
XLogP4.34
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 24949702) is 3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1.
What is the InChIKey of 3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is MGWSCJCLMDQNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-18-23-12-11-21(16-24(23)31-33(18)17-19-7-4-3-5-8-19)32(2)25-13-14-28-26(30-25)29-20-9-6-10-22(15-20)36(27,34)35/h3-16H,17H2,1-2H3,(H2,27,34,35)(H,28,29,30).
What are the key properties of 3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 499.60 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 24949702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).