3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole

C20H25FN6O3S — CID 90398507

IUPAC3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
SMILESCCS(=O)(=O)N1CCN(c2cc(-c3n[nH]c4cc(F)c(OC(C)C)cc34)ncn2)CC1
InChIInChI=1S/C20H25FN6O3S/c1-4-31(28,29)27-7-5-26(6-8-27)19-11-17(22-12-23-19)20-14-9-18(30-13(2)3)15(21)10-16(14)24-25-20/h9-13H,4-8H2,1-3H3,(H,24,25)
InChIKeyBRQQLDXACCTXCB-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.42
Rot. Bonds6

About 3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole

3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole (PubChem CID 90398507) has the molecular formula C20H25FN6O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole.

Molecular Properties

Compound Name3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
PubChem CID90398507
Molecular FormulaC20H25FN6O3S
Molecular Weight448.52 g/mol
Exact Mass448.17
IUPAC Name3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
SMILESCCS(=O)(=O)N1CCN(c2cc(-c3n[nH]c4cc(F)c(OC(C)C)cc34)ncn2)CC1
InChIInChI=1S/C20H25FN6O3S/c1-4-31(28,29)27-7-5-26(6-8-27)19-11-17(22-12-23-19)20-14-9-18(30-13(2)3)15(21)10-16(14)24-25-20/h9-13H,4-8H2,1-3H3,(H,24,25)
InChIKeyBRQQLDXACCTXCB-UHFFFAOYSA-N
XLogP2.42
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The IUPAC name of 3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole (CID 90398507) is 3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole.
What is the SMILES notation for 3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The canonical SMILES for 3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole is CCS(=O)(=O)N1CCN(c2cc(-c3n[nH]c4cc(F)c(OC(C)C)cc34)ncn2)CC1.
What is the InChIKey of 3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The InChIKey is BRQQLDXACCTXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3S/c1-4-31(28,29)27-7-5-26(6-8-27)19-11-17(22-12-23-19)20-14-9-18(30-13(2)3)15(21)10-16(14)24-25-20/h9-13H,4-8H2,1-3H3,(H,24,25).
What are the key properties of 3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole has a molecular weight of 448.52 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole is sourced from PubChem (CID 90398507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).