6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole

C20H23FN6O3S — CID 90398041

IUPAC6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
SMILESCC1(Oc2cc3c(-c4cc(N5CCN(S(C)(=O)=O)CC5)ncn4)n[nH]c3cc2F)CC1
InChIInChI=1S/C20H23FN6O3S/c1-20(3-4-20)30-17-9-13-15(10-14(17)21)24-25-19(13)16-11-18(23-12-22-16)26-5-7-27(8-6-26)31(2,28)29/h9-12H,3-8H2,1-2H3,(H,24,25)
InChIKeyBZPJYOSSAZLHFA-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.17
Rot. Bonds5

About 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole

6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole (PubChem CID 90398041) has the molecular formula C20H23FN6O3S and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole.

Molecular Properties

Compound Name6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
PubChem CID90398041
Molecular FormulaC20H23FN6O3S
Molecular Weight446.51 g/mol
Exact Mass446.15
IUPAC Name6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
SMILESCC1(Oc2cc3c(-c4cc(N5CCN(S(C)(=O)=O)CC5)ncn4)n[nH]c3cc2F)CC1
InChIInChI=1S/C20H23FN6O3S/c1-20(3-4-20)30-17-9-13-15(10-14(17)21)24-25-19(13)16-11-18(23-12-22-16)26-5-7-27(8-6-26)31(2,28)29/h9-12H,3-8H2,1-2H3,(H,24,25)
InChIKeyBZPJYOSSAZLHFA-UHFFFAOYSA-N
XLogP2.17
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The IUPAC name of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole (CID 90398041) is 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole.
What is the SMILES notation for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The canonical SMILES for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole is CC1(Oc2cc3c(-c4cc(N5CCN(S(C)(=O)=O)CC5)ncn4)n[nH]c3cc2F)CC1.
What is the InChIKey of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The InChIKey is BZPJYOSSAZLHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3S/c1-20(3-4-20)30-17-9-13-15(10-14(17)21)24-25-19(13)16-11-18(23-12-22-16)26-5-7-27(8-6-26)31(2,28)29/h9-12H,3-8H2,1-2H3,(H,24,25).
What are the key properties of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole has a molecular weight of 446.51 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole is sourced from PubChem (CID 90398041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).