2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol

C20H25N5O4S — CID 21254974

IUPAC2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol
SMILESCc1cc(N2CCN(C)CC2)n2nc(OCCO)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C20H25N5O4S/c1-15-14-17(24-10-8-23(2)9-11-24)25-19(21-15)18(20(22-25)29-13-12-26)30(27,28)16-6-4-3-5-7-16/h3-7,14,26H,8-13H2,1-2H3
InChIKeyPHIACEPXTOGTCJ-UHFFFAOYSA-N
MW431.52 g/mol
LogP0.99
Rot. Bonds6

About 2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol

2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol (PubChem CID 21254974) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol
PubChem CID21254974
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol
SMILESCc1cc(N2CCN(C)CC2)n2nc(OCCO)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C20H25N5O4S/c1-15-14-17(24-10-8-23(2)9-11-24)25-19(21-15)18(20(22-25)29-13-12-26)30(27,28)16-6-4-3-5-7-16/h3-7,14,26H,8-13H2,1-2H3
InChIKeyPHIACEPXTOGTCJ-UHFFFAOYSA-N
XLogP0.99
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol?
The IUPAC name of 2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol (CID 21254974) is 2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol?
The canonical SMILES for 2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol is Cc1cc(N2CCN(C)CC2)n2nc(OCCO)c(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol?
The InChIKey is PHIACEPXTOGTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-15-14-17(24-10-8-23(2)9-11-24)25-19(21-15)18(20(22-25)29-13-12-26)30(27,28)16-6-4-3-5-7-16/h3-7,14,26H,8-13H2,1-2H3.
What are the key properties of 2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol?
2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol has a molecular weight of 431.52 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol is sourced from PubChem (CID 21254974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).