5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole

C20H25N5O4S — CID 147070630

IUPAC5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
SMILESCOCCOc1ccc2c(c1)C(c1cc(N3CCN(S(C)(=O)=O)CC3)ncn1)=NC2
InChIInChI=1S/C20H25N5O4S/c1-28-9-10-29-16-4-3-15-13-21-20(17(15)11-16)18-12-19(23-14-22-18)24-5-7-25(8-6-24)30(2,26)27/h3-4,11-12,14H,5-10,13H2,1-2H3
InChIKeyBEZCMPRMKLSVJC-UHFFFAOYSA-N
MW431.52 g/mol
LogP0.93
Rot. Bonds7

About 5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole

5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole (PubChem CID 147070630) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole.

Molecular Properties

Compound Name5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
PubChem CID147070630
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
SMILESCOCCOc1ccc2c(c1)C(c1cc(N3CCN(S(C)(=O)=O)CC3)ncn1)=NC2
InChIInChI=1S/C20H25N5O4S/c1-28-9-10-29-16-4-3-15-13-21-20(17(15)11-16)18-12-19(23-14-22-18)24-5-7-25(8-6-24)30(2,26)27/h3-4,11-12,14H,5-10,13H2,1-2H3
InChIKeyBEZCMPRMKLSVJC-UHFFFAOYSA-N
XLogP0.93
TPSA97.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The IUPAC name of 5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole (CID 147070630) is 5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole.
What is the SMILES notation for 5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The canonical SMILES for 5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole is COCCOc1ccc2c(c1)C(c1cc(N3CCN(S(C)(=O)=O)CC3)ncn1)=NC2.
What is the InChIKey of 5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The InChIKey is BEZCMPRMKLSVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-28-9-10-29-16-4-3-15-13-21-20(17(15)11-16)18-12-19(23-14-22-18)24-5-7-25(8-6-24)30(2,26)27/h3-4,11-12,14H,5-10,13H2,1-2H3.
What are the key properties of 5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole?
5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole has a molecular weight of 431.52 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole is sourced from PubChem (CID 147070630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).