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

C21H25FN6O3S — CID 90398390

IUPAC3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1cc2c(-c3cc(N4CCN(S(=O)(=O)C5CC5)CC4)ncn3)n[nH]c2cc1F
InChIInChI=1S/C21H25FN6O3S/c1-13(2)31-19-9-15-17(10-16(19)22)25-26-21(15)18-11-20(24-12-23-18)27-5-7-28(8-6-27)32(29,30)14-3-4-14/h9-14H,3-8H2,1-2H3,(H,25,26)
InChIKeyPSFJANHCLNIUPE-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.56
Rot. Bonds6

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

3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole (PubChem CID 90398390) has the molecular formula C21H25FN6O3S and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole.

Molecular Properties

Compound Name3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
PubChem CID90398390
Molecular FormulaC21H25FN6O3S
Molecular Weight460.54 g/mol
Exact Mass460.17
IUPAC Name3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1cc2c(-c3cc(N4CCN(S(=O)(=O)C5CC5)CC4)ncn3)n[nH]c2cc1F
InChIInChI=1S/C21H25FN6O3S/c1-13(2)31-19-9-15-17(10-16(19)22)25-26-21(15)18-11-20(24-12-23-18)27-5-7-28(8-6-27)32(29,30)14-3-4-14/h9-14H,3-8H2,1-2H3,(H,25,26)
InChIKeyPSFJANHCLNIUPE-UHFFFAOYSA-N
XLogP2.56
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The IUPAC name of 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole (CID 90398390) is 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole.
What is the SMILES notation for 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The canonical SMILES for 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole is CC(C)Oc1cc2c(-c3cc(N4CCN(S(=O)(=O)C5CC5)CC4)ncn3)n[nH]c2cc1F.
What is the InChIKey of 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The InChIKey is PSFJANHCLNIUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3S/c1-13(2)31-19-9-15-17(10-16(19)22)25-26-21(15)18-11-20(24-12-23-18)27-5-7-28(8-6-27)32(29,30)14-3-4-14/h9-14H,3-8H2,1-2H3,(H,25,26).
What are the key properties of 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole has a molecular weight of 460.54 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole is sourced from PubChem (CID 90398390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).