3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide

C23H28FN5O3S — CID 147398206

IUPAC3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCN(C3CCS(=O)(=O)C3)CC2)ncn1
InChIInChI=1S/C23H28FN5O3S/c1-15(2)32-21-10-18-16(9-19(21)24)12-25-23(18)20-11-22(27-14-26-20)29-6-4-28(5-7-29)17-3-8-33(30,31)13-17/h9-11,14-15,17H,3-8,12-13H2,1-2H3
InChIKeyDOFFWVDUBKZVDG-UHFFFAOYSA-N
MW473.57 g/mol
LogP2.06
Rot. Bonds5

About 3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide

3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 147398206) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID147398206
Molecular FormulaC23H28FN5O3S
Molecular Weight473.57 g/mol
Exact Mass473.19
IUPAC Name3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCN(C3CCS(=O)(=O)C3)CC2)ncn1
InChIInChI=1S/C23H28FN5O3S/c1-15(2)32-21-10-18-16(9-19(21)24)12-25-23(18)20-11-22(27-14-26-20)29-6-4-28(5-7-29)17-3-8-33(30,31)13-17/h9-11,14-15,17H,3-8,12-13H2,1-2H3
InChIKeyDOFFWVDUBKZVDG-UHFFFAOYSA-N
XLogP2.06
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

US11261183, Example 60
CID 137514056
4-[4-(4-Fluorobenzenesulfonyl)piperazin-1-YL]-6-(4-methoxyphenyl)pyrimidine
CID 53071506
(4-fluoro-2-methyl-5-propan-2-yloxyphenyl)-[6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methanimine
CID 90400102
3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide
CID 122681064
2-[6-[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123362711
4-(4,4-Difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine
CID 123392253
5-Fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline
CID 123424969
2-[6-(4-Cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 123492147
2-[6-(1,1-Dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123565799
4-Fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene
CID 123740662
2-[Amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline
CID 123794350
4-[6-(4-Fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 123817021

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide (CID 147398206) is 3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide is CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCN(C3CCS(=O)(=O)C3)CC2)ncn1.
What is the InChIKey of 3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is DOFFWVDUBKZVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-15(2)32-21-10-18-16(9-19(21)24)12-25-23(18)20-11-22(27-14-26-20)29-6-4-28(5-7-29)17-3-8-33(30,31)13-17/h9-11,14-15,17H,3-8,12-13H2,1-2H3.
What are the key properties of 3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 473.57 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 147398206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).