3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole

C21H21N7O2S — CID 90398565

IUPAC3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole
SMILESCS(=O)(=O)N1CCN(c2cc(-c3n[nH]c4ccc(-c5cccnc5)cc34)ncn2)CC1
InChIInChI=1S/C21H21N7O2S/c1-31(29,30)28-9-7-27(8-10-28)20-12-19(23-14-24-20)21-17-11-15(4-5-18(17)25-26-21)16-3-2-6-22-13-16/h2-6,11-14H,7-10H2,1H3,(H,25,26)
InChIKeyBXSLTGFPMLNQIH-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.16
Rot. Bonds4

About 3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole

3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole (PubChem CID 90398565) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole.

Molecular Properties

Compound Name3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole
PubChem CID90398565
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole
SMILESCS(=O)(=O)N1CCN(c2cc(-c3n[nH]c4ccc(-c5cccnc5)cc34)ncn2)CC1
InChIInChI=1S/C21H21N7O2S/c1-31(29,30)28-9-7-27(8-10-28)20-12-19(23-14-24-20)21-17-11-15(4-5-18(17)25-26-21)16-3-2-6-22-13-16/h2-6,11-14H,7-10H2,1H3,(H,25,26)
InChIKeyBXSLTGFPMLNQIH-UHFFFAOYSA-N
XLogP2.16
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole 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-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole?
The IUPAC name of 3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole (CID 90398565) is 3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole.
What is the SMILES notation for 3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole?
The canonical SMILES for 3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole is CS(=O)(=O)N1CCN(c2cc(-c3n[nH]c4ccc(-c5cccnc5)cc34)ncn2)CC1.
What is the InChIKey of 3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole?
The InChIKey is BXSLTGFPMLNQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S/c1-31(29,30)28-9-7-27(8-10-28)20-12-19(23-14-24-20)21-17-11-15(4-5-18(17)25-26-21)16-3-2-6-22-13-16/h2-6,11-14H,7-10H2,1H3,(H,25,26).
What are the key properties of 3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole?
3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole has a molecular weight of 435.51 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole is sourced from PubChem (CID 90398565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).