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

C22H23N7O3S — CID 78321846

IUPAC5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
SMILESCOc1ccncc1-c1ccc2[nH]nc(-c3cc(N4CCN(S(C)(=O)=O)CC4)ncn3)c2c1
InChIInChI=1S/C22H23N7O3S/c1-32-20-5-6-23-13-17(20)15-3-4-18-16(11-15)22(27-26-18)19-12-21(25-14-24-19)28-7-9-29(10-8-28)33(2,30)31/h3-6,11-14H,7-10H2,1-2H3,(H,26,27)
InChIKeyAYZXEIULRNNYQY-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.17
Rot. Bonds5

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

5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole (PubChem CID 78321846) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is 5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole.

Molecular Properties

Compound Name5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
PubChem CID78321846
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
SMILESCOc1ccncc1-c1ccc2[nH]nc(-c3cc(N4CCN(S(C)(=O)=O)CC4)ncn3)c2c1
InChIInChI=1S/C22H23N7O3S/c1-32-20-5-6-23-13-17(20)15-3-4-18-16(11-15)22(27-26-18)19-12-21(25-14-24-19)28-7-9-29(10-8-28)33(2,30)31/h3-6,11-14H,7-10H2,1-2H3,(H,26,27)
InChIKeyAYZXEIULRNNYQY-UHFFFAOYSA-N
XLogP2.17
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-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 5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The IUPAC name of 5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole (CID 78321846) is 5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole.
What is the SMILES notation for 5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The canonical SMILES for 5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole is COc1ccncc1-c1ccc2[nH]nc(-c3cc(N4CCN(S(C)(=O)=O)CC4)ncn3)c2c1.
What is the InChIKey of 5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The InChIKey is AYZXEIULRNNYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-32-20-5-6-23-13-17(20)15-3-4-18-16(11-15)22(27-26-18)19-12-21(25-14-24-19)28-7-9-29(10-8-28)33(2,30)31/h3-6,11-14H,7-10H2,1-2H3,(H,26,27).
What are the key properties of 5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole has a molecular weight of 465.54 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole is sourced from PubChem (CID 78321846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).