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

C20H24FN5O3S — CID 158515068

IUPAC6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
SMILESCC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCN(S(C)(=O)=O)CC2)ncn1
InChIInChI=1S/C20H24FN5O3S/c1-13(2)29-18-9-15-14(8-16(18)21)11-22-20(15)17-10-19(24-12-23-17)25-4-6-26(7-5-25)30(3,27)28/h8-10,12-13H,4-7,11H2,1-3H3
InChIKeyPUVIUKLLMKEPKV-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.84
Rot. Bonds5

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

6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole (PubChem CID 158515068) has the molecular formula C20H24FN5O3S and a molecular weight of 433.51 g/mol. Its IUPAC name is 6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole.

Molecular Properties

Compound Name6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
PubChem CID158515068
Molecular FormulaC20H24FN5O3S
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
SMILESCC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCN(S(C)(=O)=O)CC2)ncn1
InChIInChI=1S/C20H24FN5O3S/c1-13(2)29-18-9-15-14(8-16(18)21)11-22-20(15)17-10-19(24-12-23-17)25-4-6-26(7-5-25)30(3,27)28/h8-10,12-13H,4-7,11H2,1-3H3
InChIKeyPUVIUKLLMKEPKV-UHFFFAOYSA-N
XLogP1.84
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole?
The IUPAC name of 6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole (CID 158515068) is 6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole.
What is the SMILES notation for 6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole?
The canonical SMILES for 6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole is CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCN(S(C)(=O)=O)CC2)ncn1.
What is the InChIKey of 6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole?
The InChIKey is PUVIUKLLMKEPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3S/c1-13(2)29-18-9-15-14(8-16(18)21)11-22-20(15)17-10-19(24-12-23-17)25-4-6-26(7-5-25)30(3,27)28/h8-10,12-13H,4-7,11H2,1-3H3.
What are the key properties of 6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole?
6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole has a molecular weight of 433.51 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole is sourced from PubChem (CID 158515068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).